##TITLE= GC-MS info for coffee
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=22
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= Coffee Headspace GC/MS simulation
##JCAMP-DX= 4.24   $$home made
##DATA TYPE= GAS CHROMATOGRAPH
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Public Domain
##BLOCK ID=1
##$MODELS=
<Models>
<ModelData id="GCtrace" type="MOL">
</ModelData>
</Models>
##$PEAKS=
<Peaks type="GC/MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="2-methylfuran (~11)" peakShape="sharp" model="1mefur.1"  xMax="11.5" xMin="10.5"    />
<PeakData id="2" title="2-butanone (~13)" peakShape="sharp" model="2but.1"  xMax="13.4" xMin="12.5"    />
<PeakData id="3" title="2-methylbutanal (~14)" peakShape="sharp" model="3mebut.1"  xMax="14.5" xMin="13.6"    />
<PeakData id="4" title="2,5-dimethylfuran (~16)" peakShape="sharp" model="4dimeth.1"  xMax="16.5" xMin="15.5"    />
<PeakData id="5" title="2,3-butanedione (~18)" peakShape="sharp" model="5butdione.1"  xMax="18.5" xMin="17.5"    />
<PeakData id="6" title="pyrrolidine (~22)" peakShape="sharp" model="6pyrrol.1"  xMax="22.5" xMin="21.5"    />
<PeakData id="7" title="2,3-pentanedione (~24)" peakShape="sharp" model="7pent.1"  xMax="24.4" xMin="23.5"    />
<PeakData id="8" title="2-methylthiophene (~25)" peakShape="sharp" model="8methio.1"  xMax="25.4" xMin="24.6"    />
<PeakData id="9" title="2-methylbutenal (~26)" peakShape="sharp" model="9mebut.1"  xMax="26.5" xMin="25.6"    />
<PeakData id="10" title="4-methyl-2,3-pentanedione (~31)" peakShape="sharp" model="10mepent.1"  xMax="31.5" xMin="30.5"    />
<PeakData id="11" title="3-methyl-1-hydroxybenzene (m-cresol) (~33)" peakShape="sharp" model="11mcresol.1"  xMax="33.5" xMin="32.5"    />
<PeakData id="12" title="pyrazine (~49)" peakShape="sharp" model="12pyraz.1"  xMax="49.5" xMin="48.5"    />
<PeakData id="13" title="furfurylmethylether (~52)" peakShape="sharp" model="13furfurme.1"  xMax="52.5" xMin="51.5"    />
<PeakData id="14" title="2-methylpyrazine (~61)" peakShape="sharp" model="14mepyr.1"  xMax="61.5" xMin="60.5"    />
<PeakData id="15" title="acetoin (~69)" peakShape="sharp" model="15acetoin.1"  xMax="69.5" xMin="68.5"    />
<PeakData id="16" title="hydroxyacetone (~72)" peakShape="sharp" model="16acetol.1"  xMax="72.4" xMin="71.5"    />
<PeakData id="17" title="2,5-dimethylpyrazine (~73)" peakShape="sharp" model="17dimepyr.1"  xMax="73.5" xMin="72.6"    />
<PeakData id="18" title="2,6-dimethylpyrazine (~75)" peakShape="sharp" model="18dimepyr.1"  xMax="75.5" xMin="74.5"    />
<PeakData id="19" title="furfural (~103)" peakShape="sharp" model="19furfur.1"  xMax="103.5" xMin="102.5"    />
<PeakData id="20" title="ethyleneglycol diacetate (~107)" peakShape="sharp" model="20egdiac.1"  xMax="107.5" xMin="106.5"    />
<PeakData id="21" title="furfuryl formate (~111)" peakShape="sharp" model="21furform.1"  xMax="111.4" xMin="110.5"    />
<PeakData id="22" title="2-acetylfuran (~112)" peakShape="sharp" model="22acfur.1"  xMax="112.5" xMin="111.6"    />
<PeakData id="23" title="pyrrole (~114)" peakShape="sharp" model="23pyrrole.1"  xMax="114.5" xMin="113.5"    />
<PeakData id="24" title="furfuryl acetate (~121)" peakShape="sharp" model="24furac.1"  xMax="121.5" xMin="120.5"    />
<PeakData id="25" title="5-methylfurfural (~128)" peakShape="sharp" model="25mefur.1"  xMax="128.5" xMin="127.5"    />
<PeakData id="26" title="furfuryl alcohol (~150)" peakShape="sharp" model="26fufol.1"  xMax="150.5" xMin="149.5"    />
</Peaks>
##$URL= http://wwwchem.uwimona.edu.jm/lectures/coffee.html
##XUNITS= ARBITRARY
##YUNITS= ARBITRARY
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 160
##NPOINTS= 29
##FIRSTY= 0
##MAXY= 100
##MINY= 17
##PEAK TABLE= (XY..XY)
0,0 11,100 13,100 14,100 16,100 18,100 22,42 24,100 25,31 26,27 31,100 33,63 49,23
52,23 61,93 69,17 72,24 73,28 75,45 103,85 107,21 111,48 112,42 114,52 117,17
121,92 128,62 150,62 160,0
##END= $$ end of GC Peak Table
##TITLE= 2-methylfuran
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=2
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="methylfuran" type="MOL">
2-methylfuran
RL                  3D
 Structure written by MMmdl.
 12 12  0  0  1  0            999 V2000
   -0.1251   -1.3554   -0.0924 O   0  0  0  0  0  0
    2.0569   -0.3478    0.1758 C   0  0  0  0  0  0
    2.3775   -0.5932   -0.8366 H   0  0  0  0  0  0
    2.4163   -1.1304    0.8439 H   0  0  0  0  0  0
    2.5328    0.5892    0.4643 H   0  0  0  0  0  0
   -1.4439   -1.0458    0.0366 C   0  0  0  0  0  0
   -2.1299   -1.8461   -0.2008 H   0  0  0  0  0  0
    0.5734   -0.2363    0.2457 C   0  0  0  0  0  0
   -1.5975    0.2471    0.4497 C   0  0  0  0  0  0
   -2.5367    0.7494    0.6309 H   0  0  0  0  0  0
   -0.2831    0.7739    0.5857 C   0  0  0  0  0  0
    0.0013    1.7694    0.8943 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
M  END
</ModelData>
<ModelData id="1mefur" type="MOL" baseModel="methylfuran" >
2-methylfuran
RL                  3D
 Structure written by MMmdl.
 12 12  0  0  1  0            999 V2000
   -0.1251   -1.3554   -0.0924 O   0  0  0  0  0  0
    2.0569   -0.3478    0.1758 C   0  0  0  0  0  0
    2.3775   -0.5932   -0.8366 H   0  0  0  0  0  0
    2.4163   -1.1304    0.8439 H   0  0  0  0  0  0
    2.5328    0.5892    0.4643 H   0  0  0  0  0  0
   -1.4439   -1.0458    0.0366 C   0  0  0  0  0  0
   -2.1299   -1.8461   -0.2008 H   0  0  0  0  0  0
    0.5734   -0.2363    0.2457 C   0  0  0  0  0  0
   -1.5975    0.2471    0.4497 C   0  0  0  0  0  0
   -2.5367    0.7494    0.6309 H   0  0  0  0  0  0
   -0.2831    0.7739    0.5857 C   0  0  0  0  0  0
    0.0013    1.7694    0.8943 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~82)" peakShape="sharp" model="1mefur.1"  xMax="83" xMin="81"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 83
##NPOINTS= 17
##FIRSTY= 0
##MAXY= 1000
##MINY= 0
##PEAK TABLE= (XY..XY)
0,0 26,141 27,387 28,141 29,167 37,92 38,112 39,497 43,116 50,195 51,187
52,102 53,763 54,177 81,617 82,1000 83,56
##END= $$ end of 2-mefuran
##TITLE= 2-butanone
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PAEAK TABLE
##BLOCK ID=3
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Prof Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="but2one" type="MOL">
butan-2-one
RL                  3D
 Structure written by MMmdl.
 13 12  0  0  1  0            999 V2000
    5.5902   -5.9954   -0.0098 C   0  0  0  0  0  0
    7.1271   -5.9091   -0.0027 C   0  0  0  0  0  0
    7.8194   -7.2716    0.0850 C   0  0  0  0  0  0
    9.3407   -7.2854    0.0457 C   0  0  0  0  0  0
    7.1866   -8.3195    0.1912 O   0  0  0  0  0  0
    5.2127   -6.3548    0.9484 H   0  0  0  0  0  0
    5.2280   -6.6737   -0.7850 H   0  0  0  0  0  0
    5.1476   -5.0159   -0.1916 H   0  0  0  0  0  0
    7.4572   -5.2961    0.8359 H   0  0  0  0  0  0
    7.4673   -5.4129   -0.9109 H   0  0  0  0  0  0
    9.7432   -7.2921    1.0579 H   0  0  0  0  0  0
    9.7283   -6.4140   -0.4808 H   0  0  0  0  0  0
    9.6923   -8.1806   -0.4661 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
M  END
</ModelData>
<ModelData id="2but" type="MOL" baseModel="but2one" >
butan-2-one
RL                  3D
 Structure written by MMmdl.
 13 12  0  0  1  0            999 V2000
    5.5902   -5.9954   -0.0098 C   0  0  0  0  0  0
    7.1271   -5.9091   -0.0027 C   0  0  0  0  0  0
    7.8194   -7.2716    0.0850 C   0  0  0  0  0  0
    9.3407   -7.2854    0.0457 C   0  0  0  0  0  0
    7.1866   -8.3195    0.1912 O   0  0  0  0  0  0
    5.2127   -6.3548    0.9484 H   0  0  0  0  0  0
    5.2280   -6.6737   -0.7850 H   0  0  0  0  0  0
    5.1476   -5.0159   -0.1916 H   0  0  0  0  0  0
    7.4572   -5.2961    0.8359 H   0  0  0  0  0  0
    7.4673   -5.4129   -0.9109 H   0  0  0  0  0  0
    9.7432   -7.2921    1.0579 H   0  0  0  0  0  0
    9.7283   -6.4140   -0.4808 H   0  0  0  0  0  0
    9.6923   -8.1806   -0.4661 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~72)" peakShape="sharp" model="2but.1"  xMax="73" xMin="71"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 26
##LASTX= 73
##NPOINTS= 16
##FIRSTY= 39
##PEAK TABLE= (XY..XY)
26,39 27,117 28,26 29,193 39,18 41,13 42,48 43,1000 44,24 45,9 50,5 55,5 57,65
71,9 72,241 73,12
##END= $$ end of 2-butanone
##TITLE= 2-methylbutanal
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=4
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="mebutanal" type="MOL">
2-methylbutanal
RL                  3D
 Structure written by MMmdl.
 16 15  0  0  1  0            999 V2000
    6.7088   -5.9290    0.7614 C   0  0  0  0  0  0
    8.0891   -5.9754    0.0881 C   0  0  0  0  0  0
    8.9772   -7.1473    0.5667 C   0  0  2  0  0  0
   10.4186   -7.0122    0.0580 C   0  0  0  0  0  0
    8.3985   -8.5242    0.1904 C   0  0  0  0  0  0
   11.0305   -5.9507    0.1562 O   0  0  0  0  0  0
    6.8004   -5.8823    1.8467 H   0  0  0  0  0  0
    6.1055   -6.8010    0.5102 H   0  0  0  0  0  0
    6.1543   -5.0468    0.4404 H   0  0  0  0  0  0
    8.5934   -5.0280    0.2882 H   0  0  0  0  0  0
    7.9637   -6.0217   -0.9947 H   0  0  0  0  0  0
    9.0492   -7.0955    1.6533 H   0  0  0  0  0  0
   10.8564   -7.9106   -0.3784 H   0  0  0  0  0  0
    7.4603   -8.7126    0.7117 H   0  0  0  0  0  0
    9.0779   -9.3332    0.4632 H   0  0  0  0  0  0
    8.2044   -8.5975   -0.8806 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  4  6  2  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
M  END
</ModelData>
<ModelData id="3mebut" type="MOL" baseModel="mebutanal" >
2-methylbutanal
RL                  3D
 Structure written by MMmdl.
 16 15  0  0  1  0            999 V2000
    6.7088   -5.9290    0.7614 C   0  0  0  0  0  0
    8.0891   -5.9754    0.0881 C   0  0  0  0  0  0
    8.9772   -7.1473    0.5667 C   0  0  2  0  0  0
   10.4186   -7.0122    0.0580 C   0  0  0  0  0  0
    8.3985   -8.5242    0.1904 C   0  0  0  0  0  0
   11.0305   -5.9507    0.1562 O   0  0  0  0  0  0
    6.8004   -5.8823    1.8467 H   0  0  0  0  0  0
    6.1055   -6.8010    0.5102 H   0  0  0  0  0  0
    6.1543   -5.0468    0.4404 H   0  0  0  0  0  0
    8.5934   -5.0280    0.2882 H   0  0  0  0  0  0
    7.9637   -6.0217   -0.9947 H   0  0  0  0  0  0
    9.0492   -7.0955    1.6533 H   0  0  0  0  0  0
   10.8564   -7.9106   -0.3784 H   0  0  0  0  0  0
    7.4603   -8.7126    0.7117 H   0  0  0  0  0  0
    9.0779   -9.3332    0.4632 H   0  0  0  0  0  0
    8.2044   -8.5975   -0.8806 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  4  6  2  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~86)" peakShape="sharp" model="3mebut.1"  xMax="87" xMin="85"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 87
##NPOINTS= 17
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 27,269 28,88 29,884 39,170 41,813 42,42 43,100 53,30 55,85 56,88 57,1000
58,654 71,44 74,43 86,152 87,30
##END= $$ end of 2-methylbutanal
##TITLE= 2,5-dimethylfuran
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=5
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="d25mepz" type="MOL">
2,5-dimethylpyrazine
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    5.4069   -8.1290    0.9168 N   0  0  0  0  0  0
    6.8912   -5.7032    0.8319 N   0  0  0  0  0  0
    7.4949   -6.9146    0.8072 C   0  0  0  0  0  0
    4.8031   -6.9177    0.9423 C   0  0  0  0  0  0
    5.5398   -5.7106    0.8984 C   0  0  0  0  0  0
    6.7583   -8.1217    0.8502 C   0  0  0  0  0  0
    9.0062   -6.9184    0.7392 C   0  0  0  0  0  0
    3.2922   -6.9146    1.0149 C   0  0  0  0  0  0
    5.0456   -4.7503    0.9166 H   0  0  0  0  0  0
    7.2525   -9.0821    0.8323 H   0  0  0  0  0  0
    2.8693   -6.8963    0.0106 H   0  0  0  0  0  0
    2.9268   -7.8052    1.5272 H   0  0  0  0  0  0
    2.9337   -6.0398    1.5578 H   0  0  0  0  0  0
    9.4254   -6.9209    1.7453 H   0  0  0  0  0  0
    9.3731   -6.0358    0.2143 H   0  0  0  0  0  0
    9.3666   -7.8017    0.2118 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
M  END
</ModelData>
<ModelData id="4dimeth" type="MOL" baseModel="d25mepz" >
2,5-dimethylpyrazine
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    5.4069   -8.1290    0.9168 N   0  0  0  0  0  0
    6.8912   -5.7032    0.8319 N   0  0  0  0  0  0
    7.4949   -6.9146    0.8072 C   0  0  0  0  0  0
    4.8031   -6.9177    0.9423 C   0  0  0  0  0  0
    5.5398   -5.7106    0.8984 C   0  0  0  0  0  0
    6.7583   -8.1217    0.8502 C   0  0  0  0  0  0
    9.0062   -6.9184    0.7392 C   0  0  0  0  0  0
    3.2922   -6.9146    1.0149 C   0  0  0  0  0  0
    5.0456   -4.7503    0.9166 H   0  0  0  0  0  0
    7.2525   -9.0821    0.8323 H   0  0  0  0  0  0
    2.8693   -6.8963    0.0106 H   0  0  0  0  0  0
    2.9268   -7.8052    1.5272 H   0  0  0  0  0  0
    2.9337   -6.0398    1.5578 H   0  0  0  0  0  0
    9.4254   -6.9209    1.7453 H   0  0  0  0  0  0
    9.3731   -6.0358    0.2143 H   0  0  0  0  0  0
    9.3666   -7.8017    0.2118 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~108)" peakShape="sharp" model="4dimeth.1"  xMax="109" xMin="107"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 97
##NPOINTS= 17
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 15,266 27,270 39,141 41,119 42,76 43,1000 50,157 51,191 52,103 53,536
67,70 81,337 94,31 95,697 96,833 97,60
##END= $$ end  of 2,5-dimethylfuran
##TITLE= 2,3-butanedione
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=6
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="butdione" type="MOL">
2,3-butanedione
                    3D
 Structure written by MMmdl.
 12 11  0  0  1  0            999 V2000
    4.5906   -8.1086    0.0093 C   0  0  0  0  0  0
    5.9212   -7.3627    0.0306 C   0  0  0  0  0  0
    7.2213   -8.1932    0.0101 C   0  0  0  0  0  0
    8.5501   -7.4450    0.0147 C   0  0  0  0  0  0
    7.1925   -9.4246   -0.0064 O   0  0  0  0  0  0
    5.9501   -6.1317    0.0663 O   0  0  0  0  0  0
    4.2601   -8.3159    1.0270 H   0  0  0  0  0  0
    4.6808   -9.0538   -0.5282 H   0  0  0  0  0  0
    3.8307   -7.5030   -0.4835 H   0  0  0  0  0  0
    8.8654   -7.2461    1.0385 H   0  0  0  0  0  0
    8.4643   -6.4959   -0.5154 H   0  0  0  0  0  0
    9.3184   -8.0441   -0.4728 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
</ModelData>
<ModelData id="5butdione" type="MOL" baseModel="butdione" >
2,3-butanedione
                    3D
 Structure written by MMmdl.
 12 11  0  0  1  0            999 V2000
    4.5906   -8.1086    0.0093 C   0  0  0  0  0  0
    5.9212   -7.3627    0.0306 C   0  0  0  0  0  0
    7.2213   -8.1932    0.0101 C   0  0  0  0  0  0
    8.5501   -7.4450    0.0147 C   0  0  0  0  0  0
    7.1925   -9.4246   -0.0064 O   0  0  0  0  0  0
    5.9501   -6.1317    0.0663 O   0  0  0  0  0  0
    4.2601   -8.3159    1.0270 H   0  0  0  0  0  0
    4.6808   -9.0538   -0.5282 H   0  0  0  0  0  0
    3.8307   -7.5030   -0.4835 H   0  0  0  0  0  0
    8.8654   -7.2461    1.0385 H   0  0  0  0  0  0
    8.4643   -6.4959   -0.5154 H   0  0  0  0  0  0
    9.3184   -8.0441   -0.4728 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~86)" peakShape="sharp" model="5butdione.1"  xMax="87" xMin="85"    />
</Peaks>
##XUNITS= m/z
##YUNITS= RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 87
##NPOINTS= 15
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 26,12 27,14 28,40 29,26 31,32 32,11 41,18 42,75 43,1000 44,58 45,9 60,30
86,272 87,12
##END= $$ end of 2,3-butanedione
##TITLE= pyrrolidine
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=  UWI
##OWNER= public domain
##BLOCK ID=7
##NAMES= NIST 1992
##CAS NAME=Pyrrolidine
##MOLFORM=C4H9N
##CAS REGISTRY NO=000123-75-1
##$EPA MASS SPEC NO=118205
##MP= -300
##BP= -300
##MW= 71.073
##$RETENTION INDEX=0
##$CONDENSED SPECTRUM=NO
##$MODELS=
<Models>
<ModelData id="pyrrolidine" type="MOL">
pyrrolidine
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
    5.9836   -3.2102    0.6593 N   0  0  0  0  0  0
    7.0021   -4.0984    0.1232 C   0  0  0  0  0  0
    4.7293   -3.7377    0.1451 C   0  0  0  0  0  0
    6.3946   -5.4861    0.3124 C   0  0  0  0  0  0
    4.8873   -5.2544    0.2602 C   0  0  0  0  0  0
    6.1333   -2.2470    0.3877 H   0  0  0  0  0  0
    7.9585   -3.9837    0.6356 H   0  0  0  0  0  0
    7.1539   -3.8880   -0.9371 H   0  0  0  0  0  0
    4.6123   -3.4464   -0.9004 H   0  0  0  0  0  0
    3.8697   -3.3607    0.7013 H   0  0  0  0  0  0
    6.6757   -5.8879    1.2870 H   0  0  0  0  0  0
    6.7381   -6.1883   -0.4479 H   0  0  0  0  0  0
    4.4203   -5.7652   -0.5824 H   0  0  0  0  0  0
    4.4174   -5.6222    1.1732 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
M  END
</ModelData>
<ModelData id="6pyrrol" type="MOL" baseModel="pyrrolidine" >
pyrrolidine
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
    5.9836   -3.2102    0.6593 N   0  0  0  0  0  0
    7.0021   -4.0984    0.1232 C   0  0  0  0  0  0
    4.7293   -3.7377    0.1451 C   0  0  0  0  0  0
    6.3946   -5.4861    0.3124 C   0  0  0  0  0  0
    4.8873   -5.2544    0.2602 C   0  0  0  0  0  0
    6.1333   -2.2470    0.3877 H   0  0  0  0  0  0
    7.9585   -3.9837    0.6356 H   0  0  0  0  0  0
    7.1539   -3.8880   -0.9371 H   0  0  0  0  0  0
    4.6123   -3.4464   -0.9004 H   0  0  0  0  0  0
    3.8697   -3.3607    0.7013 H   0  0  0  0  0  0
    6.6757   -5.8879    1.2870 H   0  0  0  0  0  0
    6.7381   -6.1883   -0.4479 H   0  0  0  0  0  0
    4.4203   -5.7652   -0.5824 H   0  0  0  0  0  0
    4.4174   -5.6222    1.1732 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~71)" peakShape="sharp" model="6pyrrol.1"  xMax="72" xMin="70"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX= 1
##LASTX= 73
##FIRSTY=80
##NPOINTS= 51
##PEAK TABLE=(XY..XY)
1, 8  2, 1 12, 1 13, 2 14, 14 15, 79 16, 2 17, 2 18, 10 24, 1
25, 2 26, 35 27, 126 28, 364 29, 31 30, 89 31, 2 32, 1 33, 1
34, 5 35, 2 36, 1 37, 11 38, 26 39, 131 40, 42 41, 184
42, 202 43, 1000 44, 37 45, 1 49, 1 50, 1 51, 3 52, 4 53, 6
54, 7 55, 1 56, 10 57, 1 63, 1 64, 1 65, 1 66, 1 67, 8
68, 43 69, 8 70, 334 71, 248 72, 12 73, 1
##END= $$ end of pyrrolidine
##TITLE= 2,3-pentanedione
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=8
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="pendione" type="MOL">
2,3-pentanedione
                    3D
 Structure written by MMmdl.
 15 14  0  0  1  0            999 V2000
    5.1530   -6.4283    0.0933 C   0  0  0  0  0  0
    6.6739   -6.4084   -0.0039 C   0  0  0  0  0  0
    7.4187   -7.7558    0.0765 C   0  0  0  0  0  0
    8.9482   -7.7250   -0.0275 C   0  0  0  0  0  0
    9.6017   -9.1177    0.0230 C   0  0  0  0  0  0
    7.2854   -5.3481   -0.1409 O   0  0  0  0  0  0
    6.7987   -8.8118    0.2208 O   0  0  0  0  0  0
    4.8488   -6.6101    1.1235 H   0  0  0  0  0  0
    4.7447   -7.2211   -0.5335 H   0  0  0  0  0  0
    4.7383   -5.4751   -0.2336 H   0  0  0  0  0  0
    9.3301   -7.1055    0.7842 H   0  0  0  0  0  0
    9.2161   -7.2216   -0.9570 H   0  0  0  0  0  0
    9.3737   -9.6280    0.9595 H   0  0  0  0  0  0
   10.6858   -9.0401   -0.0572 H   0  0  0  0  0  0
    9.2519   -9.7497   -0.7944 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
M  END
</ModelData>
<ModelData id="7pent" type="MOL" baseModel="pendione" >
2,3-pentanedione
                    3D
 Structure written by MMmdl.
 15 14  0  0  1  0            999 V2000
    5.1530   -6.4283    0.0933 C   0  0  0  0  0  0
    6.6739   -6.4084   -0.0039 C   0  0  0  0  0  0
    7.4187   -7.7558    0.0765 C   0  0  0  0  0  0
    8.9482   -7.7250   -0.0275 C   0  0  0  0  0  0
    9.6017   -9.1177    0.0230 C   0  0  0  0  0  0
    7.2854   -5.3481   -0.1409 O   0  0  0  0  0  0
    6.7987   -8.8118    0.2208 O   0  0  0  0  0  0
    4.8488   -6.6101    1.1235 H   0  0  0  0  0  0
    4.7447   -7.2211   -0.5335 H   0  0  0  0  0  0
    4.7383   -5.4751   -0.2336 H   0  0  0  0  0  0
    9.3301   -7.1055    0.7842 H   0  0  0  0  0  0
    9.2161   -7.2216   -0.9570 H   0  0  0  0  0  0
    9.3737   -9.6280    0.9595 H   0  0  0  0  0  0
   10.6858   -9.0401   -0.0572 H   0  0  0  0  0  0
    9.2519   -9.7497   -0.7944 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~100)" peakShape="sharp" model="7pent.1"  xMax="101" xMin="99"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 15
##LASTX= 101
##NPOINTS= 16
##FIRSTY= 235
##MAXY= 1000
##MINY= 10
##PEAK TABLE= (XY..XY)
15,235 26,91 27,280 28,88 29,651 41,18 42,75 43,1000 44,38 55,12 57,393 58,20
83,12 85,11 100,173 101,10
##END= $$ end of 2,3-pentanedione
##TITLE= 2-methyl thiophene
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=9
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Prof Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="methylthiophene" type="MOL">
2-methylthiophene
                    3D
 Structure written by MMmdl.
 12 12  0  0  1  0            999 V2000
    1.2970   -0.2787   -0.0610 C   0  0  0  0  0  0
    0.6951    0.9405   -0.2421 C   0  0  0  0  0  0
   -0.7247    0.8856   -0.1263 C   0  0  0  0  0  0
   -1.1856   -0.3765    0.1409 C   0  0  0  0  0  0
    2.7527   -0.5967   -0.1113 C   0  0  0  0  0  0
    1.2191    1.8618   -0.4518 H   0  0  0  0  0  0
   -1.3472    1.7612   -0.2418 H   0  0  0  0  0  0
   -2.2057   -0.7048    0.2774 H   0  0  0  0  0  0
    0.1182   -1.5253    0.2554 S   0  0  0  0  0  0
    2.9940   -1.1541   -1.0166 H   0  0  0  0  0  0
    3.0467   -1.2020    0.7464 H   0  0  0  0  0  0
    3.3554    0.3117   -0.1030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
M  END
</ModelData>
<ModelData id="8methio" type="MOL" baseModel="methylthiophene" >
2-methylthiophene
                    3D
 Structure written by MMmdl.
 12 12  0  0  1  0            999 V2000
    1.2970   -0.2787   -0.0610 C   0  0  0  0  0  0
    0.6951    0.9405   -0.2421 C   0  0  0  0  0  0
   -0.7247    0.8856   -0.1263 C   0  0  0  0  0  0
   -1.1856   -0.3765    0.1409 C   0  0  0  0  0  0
    2.7527   -0.5967   -0.1113 C   0  0  0  0  0  0
    1.2191    1.8618   -0.4518 H   0  0  0  0  0  0
   -1.3472    1.7612   -0.2418 H   0  0  0  0  0  0
   -2.2057   -0.7048    0.2774 H   0  0  0  0  0  0
    0.1182   -1.5253    0.2554 S   0  0  0  0  0  0
    2.9940   -1.1541   -1.0166 H   0  0  0  0  0  0
    3.0467   -1.2020    0.7464 H   0  0  0  0  0  0
    3.3554    0.3117   -0.1030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~98)" peakShape="sharp" model="8methio.1"  xMax="99" xMin="97"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 100
##NPOINTS= 27
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0, 0 26, 10 27, 42 37, 18 38, 31 39, 95 45, 141 47, 11
49, 22 50, 27 51, 29 52, 10 53, 84 57, 26 58, 47 59, 37
61, 12 62, 16 63, 24 65, 23 69, 50 70, 14 71, 33 97, 1000
98, 571 99, 71 100, 27
##END= $$ end of 2-methyl thiophene
##TITLE= 2-methylbutenal
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=10
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="mebutenal" type="MOL">
trans-2-methyl-2-butenal   ((2E)-2-Methyl-2-butenal)
                    3D
 Structure written by MMmdl.
 14 13  0  0  1  0            999 V2000
    6.2574   -4.6693    0.0380 C   0  0  0  0  0  0
    7.7458   -4.9632    0.0993 C   0  0  0  0  0  0
    8.3414   -6.1735    0.0427 C   0  0  0  0  0  0
    9.8138   -6.2323    0.1433 C   0  0  0  0  0  0
    7.6257   -7.5101   -0.1080 C   0  0  0  0  0  0
   10.4643   -7.2761    0.1230 O   0  0  0  0  0  0
    5.9687   -4.0600    0.8948 H   0  0  0  0  0  0
    5.6374   -5.5633    0.0517 H   0  0  0  0  0  0
    6.0252   -4.1080   -0.8674 H   0  0  0  0  0  0
    8.3620   -4.0793    0.1972 H   0  0  0  0  0  0
   10.3097   -5.2664    0.2435 H   0  0  0  0  0  0
    7.6142   -8.0380    0.8459 H   0  0  0  0  0  0
    8.1433   -8.1407   -0.8323 H   0  0  0  0  0  0
    6.6009   -7.4079   -0.4572 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4  6  2  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
M  END
</ModelData>
<ModelData id="9mebut" type="MOL" baseModel="mebutenal" >
trans-2-methyl-2-butenal   ((2E)-2-Methyl-2-butenal)
                    3D
 Structure written by MMmdl.
 14 13  0  0  1  0            999 V2000
    6.2574   -4.6693    0.0380 C   0  0  0  0  0  0
    7.7458   -4.9632    0.0993 C   0  0  0  0  0  0
    8.3414   -6.1735    0.0427 C   0  0  0  0  0  0
    9.8138   -6.2323    0.1433 C   0  0  0  0  0  0
    7.6257   -7.5101   -0.1080 C   0  0  0  0  0  0
   10.4643   -7.2761    0.1230 O   0  0  0  0  0  0
    5.9687   -4.0600    0.8948 H   0  0  0  0  0  0
    5.6374   -5.5633    0.0517 H   0  0  0  0  0  0
    6.0252   -4.1080   -0.8674 H   0  0  0  0  0  0
    8.3620   -4.0793    0.1972 H   0  0  0  0  0  0
   10.3097   -5.2664    0.2435 H   0  0  0  0  0  0
    7.6142   -8.0380    0.8459 H   0  0  0  0  0  0
    8.1433   -8.1407   -0.8323 H   0  0  0  0  0  0
    6.6009   -7.4079   -0.4572 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4  6  2  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~84)" peakShape="sharp" model="9mebut.1"  xMax="85" xMin="83"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 26
##LASTX= 98
##NPOINTS= 31
##FIRSTY= 43
##PEAK TABLE= (XY..XY)
26, 43 27, 303 28, 110 29, 457 30, 10 31, 10 37, 19 38, 31 39, 289
40, 38 41, 287 42, 20 43, 42 44, 52 45, 20 49, 14 50, 59 51, 63
52, 20 53, 169 54, 41 55, 974 56, 96 57, 18 65, 15 66, 11
69, 35 83, 140 84, 1000 85, 71 98, 12
##END=  $$ end of 2-methylbutenal
##TITLE= 4-methyl-2,3-pentanedione
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=11
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="mpedione" type="MOL">
4-methyl-2,3-pentanedione
                    3D
 Structure written by MMmdl.
 18 17  0  0  1  0            999 V2000
    6.0589   -8.3667    0.7519 C   0  0  0  0  0  0
    7.3309   -7.6089    0.3907 C   0  0  0  0  0  0
    8.6833   -8.2883    0.7016 C   0  0  0  0  0  0
    9.9797   -7.5314    0.3587 C   0  0  0  0  0  0
   11.1593   -8.4928    0.1127 C   0  0  0  0  0  0
   10.3287   -6.5047    1.4518 C   0  0  0  0  0  0
    7.2748   -6.4943   -0.1306 O   0  0  0  0  0  0
    8.7137   -9.4068    1.2196 O   0  0  0  0  0  0
    5.9831   -8.4722    1.8338 H   0  0  0  0  0  0
    6.0760   -9.3615    0.3073 H   0  0  0  0  0  0
    5.1811   -7.8342    0.3875 H   0  0  0  0  0  0
    9.7913   -6.9906   -0.5695 H   0  0  0  0  0  0
   11.4375   -9.0255    1.0233 H   0  0  0  0  0  0
   12.0387   -7.9524   -0.2378 H   0  0  0  0  0  0
   10.9113   -9.2396   -0.6429 H   0  0  0  0  0  0
   10.5087   -6.9906    2.4118 H   0  0  0  0  0  0
    9.5255   -5.7794    1.5903 H   0  0  0  0  0  0
   11.2270   -5.9453    1.1898 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  8  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
M  END
</ModelData>
<ModelData id="10mepent" type="MOL" baseModel="mpedione" >
4-methyl-2,3-pentanedione
                    3D
 Structure written by MMmdl.
 18 17  0  0  1  0            999 V2000
    6.0589   -8.3667    0.7519 C   0  0  0  0  0  0
    7.3309   -7.6089    0.3907 C   0  0  0  0  0  0
    8.6833   -8.2883    0.7016 C   0  0  0  0  0  0
    9.9797   -7.5314    0.3587 C   0  0  0  0  0  0
   11.1593   -8.4928    0.1127 C   0  0  0  0  0  0
   10.3287   -6.5047    1.4518 C   0  0  0  0  0  0
    7.2748   -6.4943   -0.1306 O   0  0  0  0  0  0
    8.7137   -9.4068    1.2196 O   0  0  0  0  0  0
    5.9831   -8.4722    1.8338 H   0  0  0  0  0  0
    6.0760   -9.3615    0.3073 H   0  0  0  0  0  0
    5.1811   -7.8342    0.3875 H   0  0  0  0  0  0
    9.7913   -6.9906   -0.5695 H   0  0  0  0  0  0
   11.4375   -9.0255    1.0233 H   0  0  0  0  0  0
   12.0387   -7.9524   -0.2378 H   0  0  0  0  0  0
   10.9113   -9.2396   -0.6429 H   0  0  0  0  0  0
   10.5087   -6.9906    2.4118 H   0  0  0  0  0  0
    9.5255   -5.7794    1.5903 H   0  0  0  0  0  0
   11.2270   -5.9453    1.1898 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  8  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~114)" peakShape="sharp" model="10mepent.1"  xMax="115" xMin="113"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 115
##NPOINTS= 18
##FIRSTY= 0
##MAXY= 1000
##MINY= 0
##PEAK TABLE= (XY..XY)
0,0 15,57 27,127 28,71 29,25 39,65 41,188 42,68 43,1000 44,36 45,15 57,15
58,27 68,15 71,141 72,9 114,28 115,2
##END= $$ end of 4-methyl-2,3-pentanedione
##TITLE=Phenol, 3-methyl-
##JCAMP-DX=4.24   $$
##DATA TYPE=MASS SPECTRUM
##BLOCK ID=12
##ORIGIN=Dept of Chemistry, UWI, JA
##OWNER=public domain
##CAS REGISTRY NO=108-39-4
##MOLFORM=C7H8O
##MW=108
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="m-cresol" type="MOL">
m-cresol (1-Hydroxy-3-methylbenzene)
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    6.7991   -6.0009    0.0379 C   0  0  0  0  0  0
    5.5741   -5.3072    0.0164 C   0  0  0  0  0  0
    6.8167   -7.4115    0.0408 C   0  0  0  0  0  0
    5.5734   -3.9437    0.0125 O   0  0  0  0  0  0
    4.3753   -7.4314    0.0051 C   0  0  0  0  0  0
    4.3603   -6.0229   -0.0007 C   0  0  0  0  0  0
    5.6007   -8.1258    0.0265 C   0  0  0  0  0  0
    8.1361   -8.1555    0.0652 C   0  0  0  0  0  0
    7.7250   -5.4441    0.0524 H   0  0  0  0  0  0
    4.7085   -3.5654   -0.0036 H   0  0  0  0  0  0
    3.4452   -7.9806   -0.0067 H   0  0  0  0  0  0
    3.4133   -5.5044   -0.0174 H   0  0  0  0  0  0
    5.6026   -9.2067    0.0322 H   0  0  0  0  0  0
    8.4496   -8.3319    1.0943 H   0  0  0  0  0  0
    8.9152   -7.5820   -0.4377 H   0  0  0  0  0  0
    8.0503   -9.1186   -0.4385 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4 10  1  0  0  0
  5  7  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
</ModelData>
<ModelData id="11mcresol" type="MOL" baseModel="m-cresol" >
m-cresol (1-Hydroxy-3-methylbenzene)
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    6.7991   -6.0009    0.0379 C   0  0  0  0  0  0
    5.5741   -5.3072    0.0164 C   0  0  0  0  0  0
    6.8167   -7.4115    0.0408 C   0  0  0  0  0  0
    5.5734   -3.9437    0.0125 O   0  0  0  0  0  0
    4.3753   -7.4314    0.0051 C   0  0  0  0  0  0
    4.3603   -6.0229   -0.0007 C   0  0  0  0  0  0
    5.6007   -8.1258    0.0265 C   0  0  0  0  0  0
    8.1361   -8.1555    0.0652 C   0  0  0  0  0  0
    7.7250   -5.4441    0.0524 H   0  0  0  0  0  0
    4.7085   -3.5654   -0.0036 H   0  0  0  0  0  0
    3.4452   -7.9806   -0.0067 H   0  0  0  0  0  0
    3.4133   -5.5044   -0.0174 H   0  0  0  0  0  0
    5.6026   -9.2067    0.0322 H   0  0  0  0  0  0
    8.4496   -8.3319    1.0943 H   0  0  0  0  0  0
    8.9152   -7.5820   -0.4377 H   0  0  0  0  0  0
    8.0503   -9.1186   -0.4385 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4 10  1  0  0  0
  5  7  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~108)" peakShape="sharp" model="11mcresol.1"  xMax="109" xMin="107"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=110
##FIRSTY=2
##NPOINTS=61
##PEAK TABLE=(XY..XY)
15,2 25,1 26,8 27,33 29,11 30,1 31,1 36,1 37,16 38,39
39,119 40,16 41,11 42,7 43,10 44,1 45,1 48,1 49,10 50,68
51,112 52,57 53,99 54,30 55,25 56,1 60,2 61,16 62,32 63,71
64,18 65,38 66,20 67,10 68,10  69,5 73,6 74,20 75,9 76,8
77,325 78,78 79,349 80,108 81,25 82,4 84,1 85,4 86,6 87,4
88,1 89,49 90,121 91,67 92,6 93,3 105,9 107,953 108,999 109,82
110,5
##END= $$ end of m-cresol
##TITLE=Pyrazine
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##BLOCK ID=13
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-5010
##OWNER=NIST Mass Spectrometry Data Center
##CAS REGISTRY NO=290-37-9
##$EPA MASS SPEC NO=230075
##MOLFORM=C4H4N2
##MW=80
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="pyrazine" type="MOL">
pyrazine
                    3D
 Structure written by MMmdl.
 10 10  0  0  1  0            999 V2000
    6.0758   -8.3373    0.0318 N   0  0  0  0  0  0
    6.1856   -5.4947    0.0463 N   0  0  0  0  0  0
    7.3059   -6.2540    0.0767 C   0  0  0  0  0  0
    4.9554   -7.5780    0.0014 C   0  0  0  0  0  0
    5.0099   -6.1651    0.0087 C   0  0  0  0  0  0
    7.2514   -7.6669    0.0695 C   0  0  0  0  0  0
    8.2520   -5.7338    0.1069 H   0  0  0  0  0  0
    4.0093   -8.0982   -0.0289 H   0  0  0  0  0  0
    4.1068   -5.5732   -0.0159 H   0  0  0  0  0  0
    8.1545   -8.2588    0.0940 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
M  END
</ModelData>
<ModelData id="12pyraz" type="MOL" baseModel="pyrazine" >
pyrazine
                    3D
 Structure written by MMmdl.
 10 10  0  0  1  0            999 V2000
    6.0758   -8.3373    0.0318 N   0  0  0  0  0  0
    6.1856   -5.4947    0.0463 N   0  0  0  0  0  0
    7.3059   -6.2540    0.0767 C   0  0  0  0  0  0
    4.9554   -7.5780    0.0014 C   0  0  0  0  0  0
    5.0099   -6.1651    0.0087 C   0  0  0  0  0  0
    7.2514   -7.6669    0.0695 C   0  0  0  0  0  0
    8.2520   -5.7338    0.1069 H   0  0  0  0  0  0
    4.0093   -8.0982   -0.0289 H   0  0  0  0  0  0
    4.1068   -5.5732   -0.0159 H   0  0  0  0  0  0
    8.1545   -8.2588    0.0940 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~80)" peakShape="sharp" model="12pyraz.1"  xMax="81" xMin="79"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=82
##FIRSTY=3
##NPOINTS=25
##PEAK TABLE=(XY..XY)
12,3 13,3 14,1 24,4 25,21 26,422 27,26 28,55 29,1 37,3
38,17 39,19 40,13 41,2 50,9 51,70 52,103 53,452 54,16 76,2
77,4 79,7 80,1000 81,55 82,1
##END=  $$ end of pyrazine
##TITLE=Furan, 2-(methoxymethyl)-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##BLOCK ID=14
##OWNER=NIST Mass Spectrometry Data Center
##CAS REGISTRY NO=13679-46-4
##MOLFORM=C6 H8 O2
##MW=112
##$MODELS=
<Models>
<ModelData id="furfurme" type="MOL">
2-(Methoxymethyl)furan
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
   -1.5949   -1.2416    0.5188 O   0  0  0  0  0  0
    0.7995   -1.0669    0.1779 C   0  0  0  0  0  0
    0.7963   -1.7449   -0.6769 H   0  0  0  0  0  0
    1.0245   -1.6497    1.0723 H   0  0  0  0  0  0
    1.7589   -0.0357   -0.0033 O   0  0  0  0  0  0
    3.0758   -0.5382   -0.1448 C   0  0  0  0  0  0
    3.1581   -1.1928   -1.0135 H   0  0  0  0  0  0
    3.3851   -1.0920    0.7426 H   0  0  0  0  0  0
    3.7704    0.2907   -0.2821 H   0  0  0  0  0  0
   -2.6997   -0.4521    0.6164 C   0  0  0  0  0  0
   -2.3649    0.8652    0.4801 C   0  0  0  0  0  0
   -3.6295   -0.9779    0.7801 H   0  0  0  0  0  0
   -0.9560    0.8919    0.2847 C   0  0  0  0  0  0
   -3.0458    1.7029    0.5163 H   0  0  0  0  0  0
   -0.3173    1.7512    0.1382 H   0  0  0  0  0  0
   -0.5345   -0.4091    0.3162 C   0  0  0  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 16  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 13 15  1  0  0  0
 13 16  2  0  0  0
M  END
</ModelData>
<ModelData id="13furfurme" type="MOL" baseModel="furfurme" >
2-(Methoxymethyl)furan
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
   -1.5949   -1.2416    0.5188 O   0  0  0  0  0  0
    0.7995   -1.0669    0.1779 C   0  0  0  0  0  0
    0.7963   -1.7449   -0.6769 H   0  0  0  0  0  0
    1.0245   -1.6497    1.0723 H   0  0  0  0  0  0
    1.7589   -0.0357   -0.0033 O   0  0  0  0  0  0
    3.0758   -0.5382   -0.1448 C   0  0  0  0  0  0
    3.1581   -1.1928   -1.0135 H   0  0  0  0  0  0
    3.3851   -1.0920    0.7426 H   0  0  0  0  0  0
    3.7704    0.2907   -0.2821 H   0  0  0  0  0  0
   -2.6997   -0.4521    0.6164 C   0  0  0  0  0  0
   -2.3649    0.8652    0.4801 C   0  0  0  0  0  0
   -3.6295   -0.9779    0.7801 H   0  0  0  0  0  0
   -0.9560    0.8919    0.2847 C   0  0  0  0  0  0
   -3.0458    1.7029    0.5163 H   0  0  0  0  0  0
   -0.3173    1.7512    0.1382 H   0  0  0  0  0  0
   -0.5345   -0.4091    0.3162 C   0  0  0  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 16  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 13 15  1  0  0  0
 13 16  2  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~112)" peakShape="sharp" model="13furfurme.1"  xMax="113" xMin="111"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=114
##FIRSTY=5
##NPOINTS=49
##PEAK TABLE=(XY..XY)
14,5 15,22 17,3 18,11 26,16 27,105 28,20 29,71 30,5 31,11 32,6 37,14 38,28
39,89 40,11 41,53 42,17 43,21 44,7 45,49 49,5 50,34 51,58 52,45
53,337 54,27 55,29 56,3 58,32 66,3 67,5 68,16 69,36 70,4 71,7 79,5 80,6
81,1000 82,214 83,18 84,11 95,54 96,22 97,53 98,9 111,211 112,431 113,30
114,3
##END= $$ end of furfurylmethylether
##TITLE= methylpyrazine
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=15
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="methylpyrazine" type="MOL">
2-methylpyrazine
                    3D
 Structure written by MMmdl.
 13 13  0  0  1  0            999 V2000
    6.6220   -7.8728    0.0176 N   0  0  0  0  0  0
    6.6867   -5.0284    0.0294 N   0  0  0  0  0  0
    7.8191   -5.7703    0.0165 C   0  0  0  0  0  0
    5.4902   -7.1301    0.0281 C   0  0  0  0  0  0
    5.5213   -5.7155    0.0359 C   0  0  0  0  0  0
    7.7876   -7.1839    0.0112 C   0  0  0  0  0  0
    8.7572   -5.2353    0.0107 H   0  0  0  0  0  0
    4.1811   -7.8882    0.0385 C   0  0  0  0  0  0
    4.6106   -5.1341    0.0478 H   0  0  0  0  0  0
    8.7003   -7.7611    0.0017 H   0  0  0  0  0  0
    3.8629   -8.0712    1.0647 H   0  0  0  0  0  0
    4.2848   -8.8488   -0.4670 H   0  0  0  0  0  0
    3.4018   -7.3198   -0.4696 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
M  END
</ModelData>
<ModelData id="14mepyr" type="MOL" baseModel="methylpyrazine" >
2-methylpyrazine
                    3D
 Structure written by MMmdl.
 13 13  0  0  1  0            999 V2000
    6.6220   -7.8728    0.0176 N   0  0  0  0  0  0
    6.6867   -5.0284    0.0294 N   0  0  0  0  0  0
    7.8191   -5.7703    0.0165 C   0  0  0  0  0  0
    5.4902   -7.1301    0.0281 C   0  0  0  0  0  0
    5.5213   -5.7155    0.0359 C   0  0  0  0  0  0
    7.7876   -7.1839    0.0112 C   0  0  0  0  0  0
    8.7572   -5.2353    0.0107 H   0  0  0  0  0  0
    4.1811   -7.8882    0.0385 C   0  0  0  0  0  0
    4.6106   -5.1341    0.0478 H   0  0  0  0  0  0
    8.7003   -7.7611    0.0017 H   0  0  0  0  0  0
    3.8629   -8.0712    1.0647 H   0  0  0  0  0  0
    4.2848   -8.8488   -0.4670 H   0  0  0  0  0  0
    3.4018   -7.3198   -0.4696 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~94)" peakShape="sharp" model="14mepyr.1"  xMax="95" xMin="93"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 95
##NPOINTS= 17
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 26,512 27,118 28,391 37,123 38,226 39,449 40,413 41,144 42,231 51,65
52,125 53,257 66,52 67,722 94,1000 95,64
##END=  $$ end of methylpyrazine
##TITLE= 2-butanol-3-one (acetoin)
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=16
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= SDBS
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="acetoin" type="MOL">
3-Hydroxy-2-butanone
                    3D
 Structure written by MMmdl.
 14 13  0  0  1  0            999 V2000
    6.1945   -7.2138    0.0504 C   0  0  0  0  0  0
    7.5198   -6.5456    0.4010 C   0  0  0  0  0  0
    8.7593   -7.4330    0.6231 C   0  0  2  0  0  0
   10.0149   -6.8382   -0.0293 C   0  0  0  0  0  0
    7.5876   -5.3232    0.5188 O   0  0  0  0  0  0
    8.5556   -8.7494    0.1369 O   0  0  0  0  0  0
    5.8148   -7.7561    0.9164 H   0  0  0  0  0  0
    6.3225   -7.9165   -0.7736 H   0  0  0  0  0  0
    5.4593   -6.4652   -0.2455 H   0  0  0  0  0  0
    8.9157   -7.4932    1.7006 H   0  0  0  0  0  0
   10.2625   -5.8793    0.4279 H   0  0  0  0  0  0
    9.8687   -6.6628   -1.0956 H   0  0  0  0  0  0
   10.8803   -7.4888    0.0922 H   0  0  0  0  0  0
    9.3223   -9.2691    0.3234 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  6 14  1  0  0  0
M  END
</ModelData>
<ModelData id="15acetoin" type="MOL" baseModel="acetoin" >
3-Hydroxy-2-butanone
                    3D
 Structure written by MMmdl.
 14 13  0  0  1  0            999 V2000
    6.1945   -7.2138    0.0504 C   0  0  0  0  0  0
    7.5198   -6.5456    0.4010 C   0  0  0  0  0  0
    8.7593   -7.4330    0.6231 C   0  0  2  0  0  0
   10.0149   -6.8382   -0.0293 C   0  0  0  0  0  0
    7.5876   -5.3232    0.5188 O   0  0  0  0  0  0
    8.5556   -8.7494    0.1369 O   0  0  0  0  0  0
    5.8148   -7.7561    0.9164 H   0  0  0  0  0  0
    6.3225   -7.9165   -0.7736 H   0  0  0  0  0  0
    5.4593   -6.4652   -0.2455 H   0  0  0  0  0  0
    8.9157   -7.4932    1.7006 H   0  0  0  0  0  0
   10.2625   -5.8793    0.4279 H   0  0  0  0  0  0
    9.8687   -6.6628   -1.0956 H   0  0  0  0  0  0
   10.8803   -7.4888    0.0922 H   0  0  0  0  0  0
    9.3223   -9.2691    0.3234 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  6 14  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~88)" peakShape="sharp" model="15acetoin.1"  xMax="89" xMin="87"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 14
##LASTX= 115
##FIRSTY= 22
##NPOINTS= 26
##PEAK TABLE= (XY..XY)
14, 22 15, 114 18, 25 19, 67 26, 15 27, 118 28, 17 29, 62 31, 13
39, 15 41, 15 42, 44 43, 1000 44, 40 45, 978 46, 23 54, 12
55, 22 57, 27 71, 69 72, 208 73, 22 87, 20 88, 76 114, 46
115, 28
##END=  $$ end of 2-butanol-3-one
##TITLE= hydroxyacetone
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=17
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= SDBS
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##MW=74
##$MODELS=
<Models>
<ModelData id="acetol" type="MOL">
1-hydroxyacetone
                    3D
 Structure written by MMmdl.
 11 10  0  0  1  0            999 V2000
    8.0577   -7.7167    0.0214 C   0  0  0  0  0  0
    8.1360   -6.1924    0.0268 C   0  0  0  0  0  0
    9.5084   -5.5082   -0.0161 C   0  0  0  0  0  0
    7.1106   -5.5175    0.0649 O   0  0  0  0  0  0
   10.5747   -6.4348   -0.1602 O   0  0  0  0  0  0
    8.3045   -8.1083    1.0072 H   0  0  0  0  0  0
    8.7527   -8.1368   -0.7053 H   0  0  0  0  0  0
    7.0510   -8.0377   -0.2398 H   0  0  0  0  0  0
    9.6440   -4.9380    0.9040 H   0  0  0  0  0  0
    9.5198   -4.8023   -0.8458 H   0  0  0  0  0  0
   11.3888   -5.9540   -0.2002 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  5 11  1  0  0  0
M  END
</ModelData>
<ModelData id="16acetol" type="MOL" baseModel="acetol" >
1-hydroxyacetone
                    3D
 Structure written by MMmdl.
 11 10  0  0  1  0            999 V2000
    8.0577   -7.7167    0.0214 C   0  0  0  0  0  0
    8.1360   -6.1924    0.0268 C   0  0  0  0  0  0
    9.5084   -5.5082   -0.0161 C   0  0  0  0  0  0
    7.1106   -5.5175    0.0649 O   0  0  0  0  0  0
   10.5747   -6.4348   -0.1602 O   0  0  0  0  0  0
    8.3045   -8.1083    1.0072 H   0  0  0  0  0  0
    8.7527   -8.1368   -0.7053 H   0  0  0  0  0  0
    7.0510   -8.0377   -0.2398 H   0  0  0  0  0  0
    9.6440   -4.9380    0.9040 H   0  0  0  0  0  0
    9.5198   -4.8023   -0.8458 H   0  0  0  0  0  0
   11.3888   -5.9540   -0.2002 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  5 11  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~74)" peakShape="sharp" model="16acetol.1"  xMax="75" xMin="73"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 14
##LASTX= 112
##FIRSTY= 13
##NPOINTS= 25
##PEAK TABLE= (XY..XY)
14, 13 15, 94 18, 36 26, 11 27, 31 28, 18 29, 58 30, 10 31, 168
39, 14 40, 27 41, 17 42, 43 43, 1000 44, 27 45, 45 55, 11
57, 18 58, 18 68, 13 74, 80 75, 11 97, 19 99, 10 112, 32
##END= $$ end of hydroxyacetone
##TITLE= 2,5-dimethylpyrazine
##JCAMP-DX= 4.24  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=18
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="25-dimepyr" type="MOL">
2,5-dimethylpyrazine
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    5.4069   -8.1290    0.9168 N   0  0  0  0  0  0
    6.8912   -5.7032    0.8319 N   0  0  0  0  0  0
    7.4949   -6.9146    0.8072 C   0  0  0  0  0  0
    4.8031   -6.9177    0.9423 C   0  0  0  0  0  0
    5.5398   -5.7106    0.8984 C   0  0  0  0  0  0
    6.7583   -8.1217    0.8502 C   0  0  0  0  0  0
    9.0062   -6.9184    0.7392 C   0  0  0  0  0  0
    3.2922   -6.9146    1.0149 C   0  0  0  0  0  0
    5.0456   -4.7503    0.9166 H   0  0  0  0  0  0
    7.2525   -9.0821    0.8323 H   0  0  0  0  0  0
    2.8693   -6.8963    0.0106 H   0  0  0  0  0  0
    2.9268   -7.8052    1.5272 H   0  0  0  0  0  0
    2.9337   -6.0398    1.5578 H   0  0  0  0  0  0
    9.4254   -6.9209    1.7453 H   0  0  0  0  0  0
    9.3731   -6.0358    0.2143 H   0  0  0  0  0  0
    9.3666   -7.8017    0.2118 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
M  END
</ModelData>
<ModelData id="17dimepyr" type="MOL" baseModel="25-dimepyr" >
2,5-dimethylpyrazine
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    5.4069   -8.1290    0.9168 N   0  0  0  0  0  0
    6.8912   -5.7032    0.8319 N   0  0  0  0  0  0
    7.4949   -6.9146    0.8072 C   0  0  0  0  0  0
    4.8031   -6.9177    0.9423 C   0  0  0  0  0  0
    5.5398   -5.7106    0.8984 C   0  0  0  0  0  0
    6.7583   -8.1217    0.8502 C   0  0  0  0  0  0
    9.0062   -6.9184    0.7392 C   0  0  0  0  0  0
    3.2922   -6.9146    1.0149 C   0  0  0  0  0  0
    5.0456   -4.7503    0.9166 H   0  0  0  0  0  0
    7.2525   -9.0821    0.8323 H   0  0  0  0  0  0
    2.8693   -6.8963    0.0106 H   0  0  0  0  0  0
    2.9268   -7.8052    1.5272 H   0  0  0  0  0  0
    2.9337   -6.0398    1.5578 H   0  0  0  0  0  0
    9.4254   -6.9209    1.7453 H   0  0  0  0  0  0
    9.3731   -6.0358    0.2143 H   0  0  0  0  0  0
    9.3666   -7.8017    0.2118 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~108)" peakShape="sharp" model="17dimepyr.1"  xMax="109" xMin="107"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 28
##LASTX= 109
##NPOINTS= 16
##FIRSTY= 47
##PEAK TABLE= (XY..XY)
28,47 38,63 39,252 40,221 41,36 42,843 43,26 51,24 52,41 66,14 67,27 80,28
81,131 107,27 108,1000 109,72
##END= $$ end of 2,5-dimethylpyrazine
##TITLE= 2,6-dimethylpyrazine
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=19
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="26-dimepyr" type="MOL">
2,6-dimethylpyrazine
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    4.8941   -7.5942    0.9781 N   0  0  0  0  0  0
    6.3157   -5.1302    0.9190 N   0  0  0  0  0  0
    6.9540   -6.3230    0.9126 C   0  0  0  0  0  0
    4.2580   -6.3995    0.9867 C   0  0  0  0  0  0
    4.9641   -5.1738    0.9551 C   0  0  0  0  0  0
    6.2463   -7.5479    0.9397 C   0  0  0  0  0  0
    2.7463   -6.4355    1.0250 C   0  0  0  0  0  0
    4.4446   -4.2267    0.9584 H   0  0  0  0  0  0
    6.9702   -8.8759    0.9349 C   0  0  0  0  0  0
    2.3468   -6.4401    0.0110 H   0  0  0  0  0  0
    2.3919   -7.3292    1.5396 H   0  0  0  0  0  0
    2.3532   -5.5638    1.5485 H   0  0  0  0  0  0
    8.0335   -6.2989    0.8863 H   0  0  0  0  0  0
    7.1522   -9.2059    1.9574 H   0  0  0  0  0  0
    7.9283   -8.7920    0.4220 H   0  0  0  0  0  0
    6.3783   -9.6377    0.4268 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
M  END
</ModelData>
<ModelData id="18dimepyr" type="MOL" baseModel="26-dimepyr" >
2,6-dimethylpyrazine
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    4.8941   -7.5942    0.9781 N   0  0  0  0  0  0
    6.3157   -5.1302    0.9190 N   0  0  0  0  0  0
    6.9540   -6.3230    0.9126 C   0  0  0  0  0  0
    4.2580   -6.3995    0.9867 C   0  0  0  0  0  0
    4.9641   -5.1738    0.9551 C   0  0  0  0  0  0
    6.2463   -7.5479    0.9397 C   0  0  0  0  0  0
    2.7463   -6.4355    1.0250 C   0  0  0  0  0  0
    4.4446   -4.2267    0.9584 H   0  0  0  0  0  0
    6.9702   -8.8759    0.9349 C   0  0  0  0  0  0
    2.3468   -6.4401    0.0110 H   0  0  0  0  0  0
    2.3919   -7.3292    1.5396 H   0  0  0  0  0  0
    2.3532   -5.5638    1.5485 H   0  0  0  0  0  0
    8.0335   -6.2989    0.8863 H   0  0  0  0  0  0
    7.1522   -9.2059    1.9574 H   0  0  0  0  0  0
    7.9283   -8.7920    0.4220 H   0  0  0  0  0  0
    6.3783   -9.6377    0.4268 H   0  0  0  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~108)" peakShape="sharp" model="18dimepyr.1"  xMax="109" xMin="107"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 29
##LASTX= 109
##NPOINTS= 16
##FIRSTY= 30
##PEAK TABLE= (XY..XY)
29,30 38,66 39,259 40,367 41,41 42,648 43,30 52,23 54,21 66,38 67,75 81,57
93,20 107,37 108,1000 109,72
##END= $$ end of 2,6-dimethylpyrazine
##TITLE= furfural
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=20
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="furfural" type="MOL">
furfural
                    3D
 Structure written by MMmdl.
 11 11  0  0  1  0            999 V2000
    9.3766   -7.0174    0.1720 C   0  0  0  0  0  0
    8.4614   -8.0290    0.2341 O   0  0  0  0  0  0
    8.7412   -5.8068    0.2501 C   0  0  0  0  0  0
    7.2358   -7.4469    0.3546 C   0  0  0  0  0  0
    7.3495   -6.0861    0.3665 C   0  0  0  0  0  0
   11.6710   -6.4837    0.0164 O   0  0  0  0  0  0
   10.7920   -7.3446    0.0440 C   0  0  0  0  0  0
    9.2275   -4.8418    0.2246 H   0  0  0  0  0  0
    6.3997   -8.1293    0.4176 H   0  0  0  0  0  0
    6.5349   -5.3810    0.4508 H   0  0  0  0  0  0
   11.0141   -8.4098   -0.0259 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  7 11  1  0  0  0
M  END
</ModelData>
<ModelData id="19furfur" type="MOL" baseModel="furfural" >
furfural
                    3D
 Structure written by MMmdl.
 11 11  0  0  1  0            999 V2000
    9.3766   -7.0174    0.1720 C   0  0  0  0  0  0
    8.4614   -8.0290    0.2341 O   0  0  0  0  0  0
    8.7412   -5.8068    0.2501 C   0  0  0  0  0  0
    7.2358   -7.4469    0.3546 C   0  0  0  0  0  0
    7.3495   -6.0861    0.3665 C   0  0  0  0  0  0
   11.6710   -6.4837    0.0164 O   0  0  0  0  0  0
   10.7920   -7.3446    0.0440 C   0  0  0  0  0  0
    9.2275   -4.8418    0.2246 H   0  0  0  0  0  0
    6.3997   -8.1293    0.4176 H   0  0  0  0  0  0
    6.5349   -5.3810    0.4508 H   0  0  0  0  0  0
   11.0141   -8.4098   -0.0259 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  7 11  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~96)" peakShape="sharp" model="19furfur.1"  xMax="97" xMin="95"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 97
##NPOINTS= 17
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 29,202 37,108 38,268 39,640 40,68 42,71 43,430 50,30 51,30 57,30
67,69 73,19 86,30 95,880 96,1000 97,60
##END= $$ end of furfural
##TITLE=1,2-Ethanediol, diacetate
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##BLOCK ID=21
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-1252
##OWNER=NIST Mass Spectrometry Data Center
##CAS REGISTRY NO=111-55-7
##$EPA MASS SPEC NO=229026
##MOLFORM=C6H10O4
##MW=146
##$NIST SOURCE=MSDC
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="egdiac" type="MOL">
ethyleneglycol diacetate
                    3D
 Structure written by MMmdl.
 20 19  0  0  1  0            999 V2000
   12.8534   -6.3779    0.0221 C   0  0  0  0  0  0
   12.9526   -7.6031    0.0315 O   0  0  0  0  0  0
   11.7082   -5.6884    0.0299 O   0  0  0  0  0  0
    8.0962   -6.1129    0.0667 O   0  0  0  0  0  0
   14.0805   -5.4810    0.0024 C   0  0  0  0  0  0
    9.3225   -5.4025    0.0513 C   0  0  0  0  0  0
   10.4819   -6.3988    0.0465 C   0  0  0  0  0  0
    6.9510   -5.4237    0.0485 C   0  0  0  0  0  0
    5.7238   -6.3205    0.0699 C   0  0  0  0  0  0
    6.8518   -4.1988    0.0200 O   0  0  0  0  0  0
   14.3927   -5.2519    1.0208 H   0  0  0  0  0  0
   13.8666   -4.5472   -0.5172 H   0  0  0  0  0  0
   14.9022   -5.9825   -0.5088 H   0  0  0  0  0  0
    9.3862   -4.7551    0.9272 H   0  0  0  0  0  0
    9.3717   -4.7655   -0.8330 H   0  0  0  0  0  0
   10.4341   -7.0355    0.9312 H   0  0  0  0  0  0
   10.4169   -7.0466   -0.8289 H   0  0  0  0  0  0
    5.4355   -6.5354    1.0984 H   0  0  0  0  0  0
    5.9260   -7.2614   -0.4414 H   0  0  0  0  0  0
    4.8903   -5.8262   -0.4289 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
M  END
</ModelData>
<ModelData id="20egdiac" type="MOL" baseModel="egdiac" >
ethyleneglycol diacetate
                    3D
 Structure written by MMmdl.
 20 19  0  0  1  0            999 V2000
   12.8534   -6.3779    0.0221 C   0  0  0  0  0  0
   12.9526   -7.6031    0.0315 O   0  0  0  0  0  0
   11.7082   -5.6884    0.0299 O   0  0  0  0  0  0
    8.0962   -6.1129    0.0667 O   0  0  0  0  0  0
   14.0805   -5.4810    0.0024 C   0  0  0  0  0  0
    9.3225   -5.4025    0.0513 C   0  0  0  0  0  0
   10.4819   -6.3988    0.0465 C   0  0  0  0  0  0
    6.9510   -5.4237    0.0485 C   0  0  0  0  0  0
    5.7238   -6.3205    0.0699 C   0  0  0  0  0  0
    6.8518   -4.1988    0.0200 O   0  0  0  0  0  0
   14.3927   -5.2519    1.0208 H   0  0  0  0  0  0
   13.8666   -4.5472   -0.5172 H   0  0  0  0  0  0
   14.9022   -5.9825   -0.5088 H   0  0  0  0  0  0
    9.3862   -4.7551    0.9272 H   0  0  0  0  0  0
    9.3717   -4.7655   -0.8330 H   0  0  0  0  0  0
   10.4341   -7.0355    0.9312 H   0  0  0  0  0  0
   10.4169   -7.0466   -0.8289 H   0  0  0  0  0  0
    5.4355   -6.5354    1.0984 H   0  0  0  0  0  0
    5.9260   -7.2614   -0.4414 H   0  0  0  0  0  0
    4.8903   -5.8262   -0.4289 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~146)" peakShape="sharp" model="20egdiac.1"  xMax="147" xMin="145"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=117
##FIRSTY=9
##MAXX=117
##MINX=14
##MAXY=999
##MINY=1
##NPOINTS=27
##PEAK TABLE=(XY..XY)
14,9 15,65 16,1 18,2 26,3 27,7 28,17 29,11 30,1 31,7
32,3 41,1 42,23 43,999 44,29 45,6 61,6 73,47 74,13 75,1
86,110 87,9 88,1 103,19 104,2 116,46 117,2
##END= $$ end of 1,2-Ethanediol, diacetate
##TITLE= furfuryl formate
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=22
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= SDBS
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="furfurylformate" type="MOL">
furfuryl formate
                    3D
 Structure written by MMmdl.
 15 15  0  0  1  0            999 V2000
    5.3371   -5.0556    0.0570 C   0  0  0  0  0  0
    5.1011   -6.3999    0.0395 O   0  0  0  0  0  0
    4.1518   -4.3730    0.0339 C   0  0  0  0  0  0
    3.7511   -6.5635    0.0034 C   0  0  0  0  0  0
    3.1202   -5.3522   -0.0014 C   0  0  0  0  0  0
    6.7665   -4.6092    0.0990 C   0  0  0  0  0  0
    7.5958   -5.7564    0.0563 O   0  0  0  0  0  0
    8.9166   -5.5850    0.0848 C   0  0  0  0  0  0
    9.7341   -6.5004    0.0530 O   0  0  0  0  0  0
    4.0405   -3.2986    0.0413 H   0  0  0  0  0  0
    3.4117   -7.5896   -0.0147 H   0  0  0  0  0  0
    2.0518   -5.1926   -0.0271 H   0  0  0  0  0  0
    6.9543   -4.0425    1.0120 H   0  0  0  0  0  0
    6.9801   -3.9584   -0.7500 H   0  0  0  0  0  0
    9.1680   -4.5247    0.1398 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
M  END
</ModelData>
<ModelData id="21furform" type="MOL" baseModel="furfurylformate" >
furfuryl formate
                    3D
 Structure written by MMmdl.
 15 15  0  0  1  0            999 V2000
    5.3371   -5.0556    0.0570 C   0  0  0  0  0  0
    5.1011   -6.3999    0.0395 O   0  0  0  0  0  0
    4.1518   -4.3730    0.0339 C   0  0  0  0  0  0
    3.7511   -6.5635    0.0034 C   0  0  0  0  0  0
    3.1202   -5.3522   -0.0014 C   0  0  0  0  0  0
    6.7665   -4.6092    0.0990 C   0  0  0  0  0  0
    7.5958   -5.7564    0.0563 O   0  0  0  0  0  0
    8.9166   -5.5850    0.0848 C   0  0  0  0  0  0
    9.7341   -6.5004    0.0530 O   0  0  0  0  0  0
    4.0405   -3.2986    0.0413 H   0  0  0  0  0  0
    3.4117   -7.5896   -0.0147 H   0  0  0  0  0  0
    2.0518   -5.1926   -0.0271 H   0  0  0  0  0  0
    6.9543   -4.0425    1.0120 H   0  0  0  0  0  0
    6.9801   -3.9584   -0.7500 H   0  0  0  0  0  0
    9.1680   -4.5247    0.1398 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~126)" peakShape="sharp" model="21furform.1"  xMax="127" xMin="125"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 26
##LASTX= 127
##FIRSTY= 23
##NPOINTS= 33
##PEAK TABLE= (XY..XY)
26, 23 27, 102 28, 18 29, 103 31, 22 37, 29 38, 54 39, 145 40, 14
41, 66 42, 29 43, 25 44, 42 49, 15 50, 79 51, 113 52, 246 53, 391
54, 22 55, 15 68, 11 69, 34 70, 26 79, 13 80, 222 81, 1000 82, 82
95, 44 96, 10 97, 39 98, 74 126, 449 127, 30
##END=  $$ end of furfuryl formate
##TITLE=Ethanone, 1-(2-furanyl)-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##BLOCK ID=23
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-1322
##OWNER=NIST Mass Spectrometry Data Center
##CAS REGISTRY NO=1192-62-7
##MOLFORM=C6H6O2
##MW=110
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="acetylfuran" type="MOL">
2-acetylfuran
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
   10.6794   -8.1603    1.0168 O   0  0  0  0  0  0
    9.3668   -8.5254    1.0018 C   0  0  0  0  0  0
   10.7126   -6.8005    1.1486 C   0  0  0  0  0  0
    8.5619   -7.4281    1.1109 C   0  0  0  0  0  0
    9.4363   -6.3097    1.2146 C   0  0  0  0  0  0
    9.1798   -9.5869    0.9113 H   0  0  0  0  0  0
    7.4804   -7.4324    1.1212 H   0  0  0  0  0  0
    9.1724   -5.2672    1.3155 H   0  0  0  0  0  0
   11.9978   -6.1073    1.1989 C   0  0  0  0  0  0
   13.2651   -6.9090    0.9398 C   0  0  0  0  0  0
   12.0796   -4.9020    1.4287 O   0  0  0  0  0  0
   13.6320   -7.3498    1.8657 H   0  0  0  0  0  0
   14.0417   -6.2653    0.5254 H   0  0  0  0  0  0
   13.0618   -7.7069    0.2272 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  4  2  0  0  0
  2  6  1  0  0  0
  3  5  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
M  END
</ModelData>
<ModelData id="22acfur" type="MOL" baseModel="acetylfuran" >
2-acetylfuran
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
   10.6794   -8.1603    1.0168 O   0  0  0  0  0  0
    9.3668   -8.5254    1.0018 C   0  0  0  0  0  0
   10.7126   -6.8005    1.1486 C   0  0  0  0  0  0
    8.5619   -7.4281    1.1109 C   0  0  0  0  0  0
    9.4363   -6.3097    1.2146 C   0  0  0  0  0  0
    9.1798   -9.5869    0.9113 H   0  0  0  0  0  0
    7.4804   -7.4324    1.1212 H   0  0  0  0  0  0
    9.1724   -5.2672    1.3155 H   0  0  0  0  0  0
   11.9978   -6.1073    1.1989 C   0  0  0  0  0  0
   13.2651   -6.9090    0.9398 C   0  0  0  0  0  0
   12.0796   -4.9020    1.4287 O   0  0  0  0  0  0
   13.6320   -7.3498    1.8657 H   0  0  0  0  0  0
   14.0417   -6.2653    0.5254 H   0  0  0  0  0  0
   13.0618   -7.7069    0.2272 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  4  2  0  0  0
  2  6  1  0  0  0
  3  5  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~110)" peakShape="sharp" model="22acfur.1"  xMax="111" xMin="109"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=112
##FIRSTY=1
##NPOINTS=52
##PEAK TABLE=(XY..XY)
12,1 13,3 14,11 15,52 17,1 18,7 25,4 26,13 27,35 28,20
29,22 31,2 32,4 33,1 36,4 37,27 38,60 39,235 40,35 41,9
42,28 43,168 44,4 45,1 49,6 50,15 51,33 52,8 53,17 54,3
55,4 57,1 60,1 61,4 62,3 63,4 64,1 65,2 66,6 67,49
68,36 69,2 77,1 79,1 81,6 82,1 95,999 96,52 97,6 110,435
111,31 112,3
##END= $$ end of 2-acetylfuran
##TITLE= pyrrole
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=24
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="pyrrole" type="MOL">
pyrrole
                    3D
 Structure written by MMmdl.
 10 10  0  0  1  0            999 V2000
    0.0245    0.9796   -0.2329 N   0  0  0  0  0  0
    1.1043    0.1237   -0.1693 C   0  0  0  0  0  0
    0.6090   -1.1178    0.1196 C   0  0  0  0  0  0
   -0.8087   -1.0086    0.2336 C   0  0  0  0  0  0
   -1.1489    0.2971    0.0118 C   0  0  0  0  0  0
    0.0848    1.9696   -0.4312 H   0  0  0  0  0  0
    2.1151    0.4711   -0.3333 H   0  0  0  0  0  0
    1.2023   -2.0136    0.2375 H   0  0  0  0  0  0
   -1.5050   -1.8052    0.4550 H   0  0  0  0  0  0
   -2.1082    0.7962    0.0061 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
M  END
</ModelData>
<ModelData id="23pyrrole" type="MOL" baseModel="pyrrole" >
pyrrole
                    3D
 Structure written by MMmdl.
 10 10  0  0  1  0            999 V2000
    0.0245    0.9796   -0.2329 N   0  0  0  0  0  0
    1.1043    0.1237   -0.1693 C   0  0  0  0  0  0
    0.6090   -1.1178    0.1196 C   0  0  0  0  0  0
   -0.8087   -1.0086    0.2336 C   0  0  0  0  0  0
   -1.1489    0.2971    0.0118 C   0  0  0  0  0  0
    0.0848    1.9696   -0.4312 H   0  0  0  0  0  0
    2.1151    0.4711   -0.3333 H   0  0  0  0  0  0
    1.2023   -2.0136    0.2375 H   0  0  0  0  0  0
   -1.5050   -1.8052    0.4550 H   0  0  0  0  0  0
   -2.1082    0.7962    0.0061 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~67)" peakShape="sharp" model="23pyrrole.1"  xMax="68" xMin="66"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 26
##LASTX= 68
##NPOINTS= 16
##FIRSTY= 33
##MAXY= 1000
##MINY= 9
##PEAK TABLE= (XY..XY)
26,33 27,26 28,421 37,117 38,196 39,579 40,505 41,581 42,15 52,19 63,9 64,10
65,9 66,68 67,1000 68,46
##END= $$ end of pyrrole
##TITLE= furfuryl acetate
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=25
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Prof Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##MOLFORM=C7H8O3
##MW=140
##$MODELS=
<Models>
<ModelData id="furfurylacetate" type="MOL">
furfuryl acetate
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
   -2.0496   -1.2393    0.1950 O   0  0  0  0  0  0
    0.1209   -0.8201    1.2044 C   0  0  0  0  0  0
    1.1561   -1.1745    0.2973 O   0  0  0  0  0  0
    2.0579   -0.2579   -0.0803 C   0  0  0  0  0  0
   -2.6252    0.6829   -0.8075 C   0  0  0  0  0  0
   -3.0009   -0.6034   -0.5429 C   0  0  0  0  0  0
    3.0859   -0.8166   -1.0507 C   0  0  0  0  0  0
    2.0965    0.9140    0.2912 O   0  0  0  0  0  0
   -1.3543    0.8546   -0.1916 C   0  0  0  0  0  0
   -1.0484   -0.3382    0.4038 C   0  0  0  0  0  0
   -0.1575   -1.7019    1.7813 H   0  0  0  0  0  0
    0.4462   -0.0608    1.9171 H   0  0  0  0  0  0
   -3.1920    1.4076   -1.3736 H   0  0  0  0  0  0
   -3.8682   -1.1991   -0.7907 H   0  0  0  0  0  0
    3.8139   -1.4260   -0.5163 H   0  0  0  0  0  0
    3.6117   -0.0038   -1.5512 H   0  0  0  0  0  0
    2.5985   -1.4329   -1.8055 H   0  0  0  0  0  0
   -0.7316    1.7383   -0.1839 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
M  END
</ModelData>
<ModelData id="24furac" type="MOL" baseModel="furfurylacetate" >
furfuryl acetate
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
   -2.0496   -1.2393    0.1950 O   0  0  0  0  0  0
    0.1209   -0.8201    1.2044 C   0  0  0  0  0  0
    1.1561   -1.1745    0.2973 O   0  0  0  0  0  0
    2.0579   -0.2579   -0.0803 C   0  0  0  0  0  0
   -2.6252    0.6829   -0.8075 C   0  0  0  0  0  0
   -3.0009   -0.6034   -0.5429 C   0  0  0  0  0  0
    3.0859   -0.8166   -1.0507 C   0  0  0  0  0  0
    2.0965    0.9140    0.2912 O   0  0  0  0  0  0
   -1.3543    0.8546   -0.1916 C   0  0  0  0  0  0
   -1.0484   -0.3382    0.4038 C   0  0  0  0  0  0
   -0.1575   -1.7019    1.7813 H   0  0  0  0  0  0
    0.4462   -0.0608    1.9171 H   0  0  0  0  0  0
   -3.1920    1.4076   -1.3736 H   0  0  0  0  0  0
   -3.8682   -1.1991   -0.7907 H   0  0  0  0  0  0
    3.8139   -1.4260   -0.5163 H   0  0  0  0  0  0
    3.6117   -0.0038   -1.5512 H   0  0  0  0  0  0
    2.5985   -1.4329   -1.8055 H   0  0  0  0  0  0
   -0.7316    1.7383   -0.1839 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~140)" peakShape="sharp" model="24furac.1"  xMax="141" xMin="139"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 14
##LASTX= 150
##NPOINTS= 37
##FIRSTY= 2
##PEAK TABLE= (XY..XY)
14, 20 15, 80 18, 20 26, 20 27, 160 28, 30 29, 50 37, 10 38, 30 39, 100
40, 10 41, 70 42, 60 43, 580 44, 10 45, 20 50, 30 51, 70 52, 420
53, 330 54, 10 55, 10 60, 10 61, 10 69, 50 70, 30 79, 10 80, 210
81, 1000 82, 50 95, 30 97, 120 98, 660 99, 30 140, 420 141, 3
150,0
##END= $$ end of furfuryl acetate
##TITLE= 5-methylfurfural
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=26
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Prof Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="mefurfur" type="MOL">
5-methylfurfural
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
   -0.1032    1.0998    0.2293 O   0  0  0  0  0  0
    0.5673   -1.0320    0.3315 C   0  0  0  0  0  0
    1.2174   -1.8919    0.4087 H   0  0  0  0  0  0
    0.9759    0.2735    0.3465 C   0  0  0  0  0  0
    2.3060    0.8551    0.4621 C   0  0  0  0  0  0
   -1.2069    0.3064    0.1391 C   0  0  0  0  0  0
   -2.5110    1.0133    0.0027 C   0  0  0  0  0  0
   -0.8488   -1.0112    0.1969 C   0  0  0  0  0  0
   -1.5204   -1.8565    0.1487 H   0  0  0  0  0  0
   -2.5243    1.6291   -0.8964 H   0  0  0  0  0  0
   -2.6904    1.6616    0.8604 H   0  0  0  0  0  0
   -3.3348    0.3027   -0.0621 H   0  0  0  0  0  0
    2.3323    1.9446    0.4447 H   0  0  0  0  0  0
    3.3218    0.1686    0.5709 O   0  0  0  0  0  0
  1  4  1  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  2  8  1  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  5 14  2  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
M  END
</ModelData>
<ModelData id="25mefur" type="MOL" baseModel="mefurfur" >
5-methylfurfural
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
   -0.1032    1.0998    0.2293 O   0  0  0  0  0  0
    0.5673   -1.0320    0.3315 C   0  0  0  0  0  0
    1.2174   -1.8919    0.4087 H   0  0  0  0  0  0
    0.9759    0.2735    0.3465 C   0  0  0  0  0  0
    2.3060    0.8551    0.4621 C   0  0  0  0  0  0
   -1.2069    0.3064    0.1391 C   0  0  0  0  0  0
   -2.5110    1.0133    0.0027 C   0  0  0  0  0  0
   -0.8488   -1.0112    0.1969 C   0  0  0  0  0  0
   -1.5204   -1.8565    0.1487 H   0  0  0  0  0  0
   -2.5243    1.6291   -0.8964 H   0  0  0  0  0  0
   -2.6904    1.6616    0.8604 H   0  0  0  0  0  0
   -3.3348    0.3027   -0.0621 H   0  0  0  0  0  0
    2.3323    1.9446    0.4447 H   0  0  0  0  0  0
    3.3218    0.1686    0.5709 O   0  0  0  0  0  0
  1  4  1  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  2  8  1  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  5 14  2  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~110)" peakShape="sharp" model="25mefur.1"  xMax="111" xMin="109"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 15
##LASTX= 120
##NPOINTS= 25
##FIRSTY= 3
##PEAK TABLE= (XY..XY)
15, 30 26, 30 27, 220 28, 20 29, 50 37, 20 38, 40 39, 110 41, 10
42, 10 43, 90 49, 10 50, 70 51, 100 52, 60 53, 510 54, 40 55, 10
79, 10 80, 10 81, 100 95, 20 110, 1000 111, 70 120, 0
##END= $$ end of 5-METHYL-2-FURALDEHYDE
##TITLE= furfuryl alcohol
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=27
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="furfurol" type="MOL">
furfuryl alcohol
                    3D
 Structure written by MMmdl.
 13 13  0  0  1  0            999 V2000
   -0.9718   -1.3817    0.2186 O   0  0  0  0  0  0
    1.4013   -0.9439   -0.0041 C   0  0  0  0  0  0
    1.4992   -1.6413   -0.8368 H   0  0  0  0  0  0
    1.6345   -1.4987    0.9054 H   0  0  0  0  0  0
    2.3449    0.0969   -0.1625 O   0  0  0  0  0  0
    3.2082   -0.2842   -0.1979 H   0  0  0  0  0  0
   -2.1599   -0.7179    0.2561 C   0  0  0  0  0  0
   -1.9651    0.6280    0.1279 C   0  0  0  0  0  0
   -3.0335   -1.3421    0.3770 H   0  0  0  0  0  0
   -0.5596    0.8089    0.0025 C   0  0  0  0  0  0
   -2.7344    1.3862    0.1247 H   0  0  0  0  0  0
   -0.0107    1.7318   -0.1180 H   0  0  0  0  0  0
   -0.0011   -0.4378    0.0633 C   0  0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 13  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 10 12  1  0  0  0
 10 13  2  0  0  0
M  END
</ModelData>
<ModelData id="26fufol" type="MOL" baseModel="furfurol" >
furfuryl alcohol
                    3D
 Structure written by MMmdl.
 13 13  0  0  1  0            999 V2000
   -0.9718   -1.3817    0.2186 O   0  0  0  0  0  0
    1.4013   -0.9439   -0.0041 C   0  0  0  0  0  0
    1.4992   -1.6413   -0.8368 H   0  0  0  0  0  0
    1.6345   -1.4987    0.9054 H   0  0  0  0  0  0
    2.3449    0.0969   -0.1625 O   0  0  0  0  0  0
    3.2082   -0.2842   -0.1979 H   0  0  0  0  0  0
   -2.1599   -0.7179    0.2561 C   0  0  0  0  0  0
   -1.9651    0.6280    0.1279 C   0  0  0  0  0  0
   -3.0335   -1.3421    0.3770 H   0  0  0  0  0  0
   -0.5596    0.8089    0.0025 C   0  0  0  0  0  0
   -2.7344    1.3862    0.1247 H   0  0  0  0  0  0
   -0.0107    1.7318   -0.1180 H   0  0  0  0  0  0
   -0.0011   -0.4378    0.0633 C   0  0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 13  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 10 12  1  0  0  0
 10 13  2  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~98)" peakShape="sharp" model="26fufol.1"  xMax="99" xMin="97"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 98
##NPOINTS= 17
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 27,483 29,595 38,321 39,965 41,977 42,775 43,213 51,229 52,176
53,657 69,341 70,342 81,657 82,136 97,549 98,1000
##END= $$ end of furfuryl alcohol
##END= $$ end of file

