##TITLE=Dodecane
##JCAMP-DX=4.24  $$modified from NIST file to include a small peak at 155 !!
##DATA TYPE=MASS SPECTRUM
##ORIGIN= Department of Chemistry, UWI, Mona, JAMAICA
##OWNER= public domain
##CAS REGISTRY NO=112-40-3
##MOLFORM=C12H26
##MW=170
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="dodecane" type="MOL">
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http://wwwchem.uwimona.edu.jm
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</ModelData>
<ModelData id="1" type="MOL" baseModel="dodecane">
dodecane
RLRasMol  03029714503D
http://wwwchem.uwimona.edu.jm
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$$$$
 dodecane155

  created with ArgusLab version 4.0.1
 34 33  0  0  0  0  0  0  0  0  0 V2000
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$$$$
 dodecane141

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M  END
$$$$
 dodecane127

  created with ArgusLab version 4.0.1
 28 27  0  0  0  0  0  0  0  0  0 V2000
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M  END
$$$$
 dodecane113

  created with ArgusLab version 4.0.1
 25 24  0  0  0  0  0  0  0  0  0 V2000
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M  END
$$$$
 dodecane99

  created with ArgusLab version 4.0.1
 22 21  0  0  0  0  0  0  0  0  0 V2000
    9.8053  -12.6120    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3016  -12.8377    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
 dodecane85

  created with ArgusLab version 4.0.1
 19 18  0  0  0  0  0  0  0  0  0 V2000
   11.0787  -11.7908    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3016  -12.8377    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2690  -13.3135   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3031  -13.3750    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
 dodecane71

  created with ArgusLab version 4.0.1
 16 15  0  0  0  0  0  0  0  0  0 V2000
   12.3052  -12.6796    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
 dodecane57

  created with ArgusLab version 4.0.1
 13 12  0  0  0  0  0  0  0  0  0 V2000
   13.5814  -11.8618    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3016  -12.8377    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
 dodecane43

  created with ArgusLab version 4.0.1
 10  9  0  0  0  0  0  0  0  0  0 V2000
   14.8042  -12.7570    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0841  -11.9467   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016  -12.8377    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7569  -13.4435   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086  -13.4002    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1176  -11.2405    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903  -11.3234   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3233  -13.4497    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329  -12.2250   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2966  -13.5320   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
$$$$
 dodecane29

  created with ArgusLab version 4.0.1
  7  6  0  0  0  0  0  0  0  0  0 V2000
   16.0841  -11.9467   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016  -12.8377    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1176  -11.2405    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903  -11.3234   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3233  -13.4497    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329  -12.2250   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2966  -13.5320   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~170)" peakShape="sharp" model="1.1"  xMax="171" xMin="169"    />
<PeakData id="2" title="fragment 1 (~155)" peakShape="sharp" model="1.2" xMax="156" xMin="154"    />
<PeakData id="3" title="fragment 2 (~141)" peakShape="sharp" model="1.3"  xMax="142" xMin="140"    />
<PeakData id="4" title="fragment 3 (~127)" peakShape="sharp" model="1.4"  xMax="128" xMin="126"    />
<PeakData id="5" title="fragment 4 (~113)" peakShape="sharp" model="1.5"  xMax="114" xMin="112"    />
<PeakData id="6" title="fragment 5 (~99)" peakShape="sharp" model="1.6"  xMax="100" xMin="98"    />
<PeakData id="7" title="fragment 6 (~85)" peakShape="sharp" model="1.7"  xMax="86" xMin="84"    />
<PeakData id="8" title="fragment 7 (~71)" peakShape="sharp" model="1.8"  xMax="72" xMin="70"    />
<PeakData id="9" title="fragment 8 (~57)" peakShape="sharp" model="1.9"  xMax="58" xMin="56"    />
<PeakData id="10" title="fragment 9 (~43)" peakShape="sharp" model="1.10"  xMax="44" xMin="42"    />
<PeakData id="11" title="fragment 10 (~29)" peakShape="sharp" model="1.11"  xMax="30" xMin="28"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=171
##FIRSTY=3
##NPOINTS=53
##PEAK TABLE=(XY..XY)
14,3 15,2 26,2 27,75 28,21 29,159 30,3 38,1 39,40 40,7
41,233 42,85 43,778 44,25 51,2 52,1 53,9 54,9 55,101 56,134
57,999 58,46 65,1 67,5 68,7 69,45 70,109 71,514 72,29 81,1
82,6 83,20 84,72 85,303 86,19 96,1 97,9 98,55 99,65 100,5
111,2 112,32 113,57 114,5 126,15 127,41 128,4 140,7 141,21 142,2
155, 18 170,59 171,8
##END=
