##TITLE= GC-MS of synfuel from EtOH over ZSM-5
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=8
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= GC profile of synfuel
##JCAMP-DX= 5.01
##DATA TYPE= gas chromatograph
##DATA CLASS= XYDATA
##ORIGIN= Dept of Chemistry, UWI, Mona, JAMAICA
##OWNER= Dr Conrad Ingram / Prof Robert Lancashire
##LONGDATE= 2006/08/29 21:54:49.0812 -0400
##$MODELS=
<Models>
<ModelData id="GCtrace" type="MOL">
</ModelData>
</Models>
##$PEAKS=
<Peaks type="GC/MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="2-methylpropene (~3.6)" peakShape="sharp" model="2meprop.1"  xMax="3.8" xMin="3.4"    />
<PeakData id="2" title="benzene (~6.5)" peakShape="sharp" model="3benz.1"  xMax="6.7" xMin="6.3"    />
<PeakData id="3" title="toluene (~10.9)" peakShape="sharp" model="4tol.1"  xMax="11.1" xMin="10.7"    />
<PeakData id="4" title="ethylbenzene (~16.2)" peakShape="sharp" model="5etbenz.1"  xMax="16.4" xMin="16"    />
<PeakData id="5" title="m- and p-xylene (~16.7)" peakShape="sharp" model="6mxyl.1"  xMax="16.9" xMin="16.5"    />
<PeakData id="6" title="o-xylene (~18)" peakShape="sharp" model="7oxyl.1"  xMax="18.2" xMin="17.8"    />
<PeakData id="7" title="1-ethyl-4-methylbenzene (~21.9)" peakShape="sharp" model="8EMBenz.1"  xMax="22.1" xMin="21.7"    />
</Peaks>
##XUNITS= TIME
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1
##YFACTOR= 9.306635E-05
##FIRSTX= 1.036000
##FIRSTY= 1.570960E-01
##LASTX= 4.960044E+01
##NPOINTS= 1689
##MINY= 4.364812E-02
##MAXY= 9.311000E+01
##XYDATA= (X++(Y..Y))
1.0359995A688o2o3o2l2o2l1o3l1o3o2o3l1o3o2l1o3o2o3l1o3L13TL12A876
1.755243142A876%Vl1%Yl2%Xl1%Ul44l12l44l13L1O3L1O3L1TO3L1UO3L1A000
2.934817733A063L1O3L1TO3L1j56j88j56TK188K189K188K189K5512UK5511I3606
3.51022879G5754j7852TO5968O6000O5969O5968p1627p1659p1627p1628C1202
3.855458386D4990J3788J3787J1412J1411J1412J1380n346n377n378n377H8542
4.200717733H0350q191q160j1662j1630j1631j1630k783k782k783k814J188H660
4.574717426I848J157L5267L5266L5267L5266R38TR07R38l0546l0545l0546C3610
4.977506676D7522J3913TJ3944q410q411q410Tr317Tr285r317M158UM159D0769
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5.89822879E3463K7919K7950K7951k3323k3324k3323k3292o222To253o221C3484
6.27222879D7866J4382J4350J04143J04111J04112J04111N0148N0118N0148F93638
6.588688289E82054j11583j11584Tl8893Ul8894k1134k1167k1134k1135G660
6.962687983H129M69TJ56J25J56J26M37M07M37M07l75l76l75TQ13Q44Q13A3100
7.509276773A4882J782UL13TL12K82N31N32N31N00M38TM06M38k157k189A8759
8.055947483A6602k908k876k877k876J563J595J594J595J219TJ251J219B0822
8.458717426B5324M502M503J688J657J688J657m721m752m721m752l408Ul439A0474
8.919065869A2537K032K064m07l75Uj188j157j188j157j094Tj095j094J032H098
9.408147023I129J032j88k18j88k19n00n32n00n31j25j57j25j56K157TK126A5320
9.926047176A5601K50K82K81J88J87J88K19j220j188j219j188j251j250H629
10.35760606G378j094Uj095R4J25R4J25R4J25UO57O87O57TK40675K40644G28560
10.93304733I69204l8518Vj24058Uj24027k7607k7575k7607Tl1858l1859A12959
11.39335839H1101j8259Tj8258j8259J188UJ189P19TP50P19j87j88Tj87A4788
11.91122848A4601j88Tj87j88j87j88Tj87j56j88Tj87j88j87j88Tj87j88A1068
12.48658814A0880j87j88Tj56j88j87j88j87j88Tj87j88j87j88j87j88Tj87G347
13.06199904G160j88j56o88Uo56L1O2O3L1O3O2O3O2L2O2O3O2L1O3TL1O2E065
13.78125869E127O3J813J814J844J814j25r4j25r4j720j750j720TL2O2L1E284
14.29914748E346L2L1O2L2L1UO3L1TO3L1TL2L1O3L1TO3K50K81TK51j25j26F784
15.07599904F628j25Wj57j25Xl44l12l13TR4J25R4J25R4J25UR4J25UR4J25E534
15.99656975E628O440O409O410O409P8130P8131P8161P8131q5447q5415H7572
16.34183612B157%ZK49586K49554K49586Tj46037j46069j46037To6062o6063B18102
16.91721025A52009l5642Tl5641l5642n63n94n63n62p19p51p19To3o2l1D033
17.40637708D033L1%L2%L1U%L2%L1N940N909N941N940O0841Vo4624o4593G7505
18.06802879A2881%Vr4j25r4j25Tr4j25r3r4Tj25r4Tj25r3j26r3j25r4j25A0630
18.81613178A0505r4j25r4j25r4j25r3j25r4j25r4Uj25r4j25r3j25r4j25H254
19.44905047H129r4j25r4j25r4j25r4j25r3r4Tj25r4j25r4r3O2O3O2O3r4F503
20.11076975F409r4J126J094J095J125j282Tj313j282o2r4Ur3o3r4r3r4D721
20.68622848D627o2r4Vr3r4To2r4Vr3r4To3r3r4Vo2r4o2M752M783M753M752A7383
21.57806556A3287m095m096K1229TK1228K1260Q4915Q4884Q4914Q4915l1640C66390
21.95211355C34751l1640n2337Tn2369n2337k1854k1885k1854k1885p19D815
22.29735839D096p19L1O2L2O2o2l2l1Ul2l1TJ719J720J751J719J282J251A3975
22.90153985A5257l001l002l001TO2L1O3O2L2O2L1O3L1O3O2O3L1O3L1O2D096
23.53445854D158O3L1O784O785O784O785m534m564m534m533l75l44l75Tl76A1005
24.02358783A0630l75Tl44l75l76l75Vl44l75l76l44l75Um06l44l76l75B876
24.65648814C033J87J57J87L1O3L1O3L1O3L1TO3L1TO3L1O2L2L1O3O2L1O3D502
25.37581773D565L1TM69M38TM69M877M908M909M908j500j501Tj500j501A7039
25.86491773A5539j501Uj500j501J88J87J88J87J501TJ500J501UJ469J501B2260
26.41148798B3761J501TJ500J501TJ500j063Tj031j063j782j751Tj782O190C3860
26.90056944D0050O222l564l565l564l533o690o660o659T%L1%L1%UL1%YL2E503
27.67744299E503%WL1%ZJ56TJ88J56J220J250J220J250J407J376J407Tk064A2600
28.51171773A0567k063J88J56J87J57m07m37m07m37m07m38m06m07m37m07D565
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29.57629531B126L1O3O2O3L1O3L1O2L2O2L1O3L1O3L1O3O2L1O3O2L2O2L2C314
30.29550622C345O3L1O3L1O2L2O2k81k82k50k81R4TR3R4K82K81TL13M283A2693
30.92845808A6945M284k064k094k095Tj188VJ094TJ063J095l76m06l75m07A0786
31.47509531A0693j26j25Tr3j26j25Xr4j25Tr4j25Ur4j25Yr4j25Tr4j25F878
32.42450652F753j25r4j25Tr4N315N347N315N346J0567J0599J0568J0567E7777
32.85604718D5709j2037j2068l908l940l939TO2L2O2O3J87K19Un94To26D533
33.40275451C908n94UK50K81K51K81l1l2l1Ul2l1Ul2%l1Ul2l1Tl2l1Ul2B501
34.29457289B470l1l2l1Ul2%l1Ul2l1Tl2l1TL44VL1UL2L1U%L2L1UL2L1TL2C846
35.38788395C877L1%L1O3L1TL2L1U%L2L1%L1O3L1T%L2L1UL2L1%L1O3L1T%D783
36.33734314D815L1TL2%L1UL2L1UL2L1U%L2K19K50K19K18k81k50k81k51D846
37.11414702D565k82k50k81k82k81k50j56j57j56j25O88O87O88P19R70R69H066
37.63194718I035O88TO57O88J5413TJ5414J5413j3193j3163j3162j3163A8946
38.03473627A7196j751Tk189k188k189k188m07m37m38TJ88K19J87K19J88D440
38.52388426D627K19L13L44L43L44l1%Uj25r4Tr3r4Ur3j26r3r4Vr3j25r4D408
39.32944329D315r4j25r4Vr3r4Tj25r4Tr3r4VK82L13K81L13J063UJ031N01I035
40.13504733I504M69J032J063J032Tj032Uj031j032Uj031l2l1Uj88j56j88E065
40.76794733D877j87j88j87l2o2o3l1L1O3L1Tj25Tj56j25j57j25j56j25C033
41.37214748B908j25j26j56j25j56j25N31N32N31N63K50K81K51K50K81K50F065
41.89004718F315K82K50K81K50Q45Q44Uj032j000j032Tn00Un32J907J876A0317
42.46545823A2193J782UJ814k908k907k939k908n63n94n62n63o3o2o3l1E127
42.98327662E065o3o2l1l2o2l2o2o3o2l1K81L13K81L13j25Tr4j25r4j25D940
43.61619531D846j25r4j25r4j25Vr4Tj25r3j25Tj26r3j25r4j25r4j25r4B251
44.30675466B157j25Ur4L44UL75%L1%L2%L1TL2%L1U%L2L1T%L1%L2%L1U%C627
45.31365466C658L1%L1L2L1%L1%L2%L1T%L1L2L1T%L1L2L1k50Uk19K19K18C814
46.14804733D033J88K19K18K19J88K19TK18J88K19TJ87K19UJ87n31n63Tn31E127
46.78094702E065o3o2l1l2o2l2o2o3o2l1o3l1o3l1o2o3Tl1k19Tk18k19Q44E002
47.50022864E878Q44Q75Q76Q44Q75K908TK907K908l221l220Ur38r69r38E159
48.01809516D471o88Ul1T%l1l2l1Ul2l1Tl2l1Ul2l1T%l1l2l1UJ56TJ57J56B345
48.96749112B345%Tl1%Vl2%Ul1%Yl1B220
49.60044B220  $$checkpoint
##END= $$ end of GC trace
##TITLE= 2-methyl-1-propene
##JCAMP-DX= 4.24
##DATA TYPE= MASS SPECTRUM
##ORIGIN= Dept of Chemistry, UWI, JAMAICA
##OWNER= public domain
##CAS REGISTRY NO=115-11-7
##$EPA MASS SPEC NO=18911
##MOLFORM=C4H8
##MW=56
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="methyl-propene" type="MOL">
2-methylpropene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 12 11  0  0  0  0  0  0  0  0  0 V2000
   -0.3858   -0.0089   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.0611   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.6121    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.3554   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.3943   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.6600    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.6392   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.4811    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    1.0290    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    0.9426   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    3.1415   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    2.7110   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
</ModelData>
<ModelData id="2meprop" type="MOL" baseModel="methyl-propene" >
2-methylpropene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 12 11  0  0  0  0  0  0  0  0  0 V2000
   -0.3858   -0.0089   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.0611   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.6121    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.3554   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.3943   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.6600    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.6392   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.4811    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    1.0290    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    0.9426   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    3.1415   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    2.7110   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~58)" peakShape="sharp" model="2meprop.1"  xMax="59" xMin="57"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=2
##LASTX=58
##FIRSTY=2
##NPOINTS=32
##PEAK TABLE=(XY..XY)
2,2 12,3 13,4 14,15 15,46 16,1 24,1 25,4 26,51 27,217
28,218 29,109 30,6 36,2 37,34 38,63 39,449 40,102 41,1000 42,36
43,1 48,2 49,12 50,49 51,45 52,13 53,51 54,23 55,160 56,445 57,20
58,1
##END= $$ end of 2-methyl-1-propene
##TITLE= Benzene
##JCAMP-DX= 4.24   $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##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="benzene" type="MOL">
benzene
RLArgusLab          
http://wwwchem.uwimona.edu.jm/
 12 12  0  0  0  0  0  0  0  0  0 V2000
   -0.1992    1.4158    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.7589   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -0.6384   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.6750    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.7225    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -1.3791   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    2.5001    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.3334   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.1477   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.2976    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.4633   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    1.1846    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  4  4  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  4  0  0  0  0
  3  9  1  0  0  0  0
  3  6  4  0  0  0  0
  4  5  4  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  4  0  0  0  0
  6 11  1  0  0  0  0
M  END
</ModelData>
<ModelData id="3benz" type="MOL" baseModel="benzene" >
benzene
RLArgusLab          
http://wwwchem.uwimona.edu.jm/
 12 12  0  0  0  0  0  0  0  0  0 V2000
   -0.1992    1.4158    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.7589   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -0.6384   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.6750    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.7225    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -1.3791   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    2.5001    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.3334   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.1477   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.2976    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.4633   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    1.1846    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  4  4  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  4  0  0  0  0
  3  9  1  0  0  0  0
  3  6  4  0  0  0  0
  4  5  4  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  4  0  0  0  0
  6 11  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~78)" peakShape="sharp" model="3benz.1"  xMax="79" xMin="77"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 79
##NPOINTS= 17
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 37,49 38,58 39,130 49,25 50,154 51,186 52,183 53,8 63,29
73,15 74,40 75,16 76,62 77,135 78,1000 79,64
##END= $$ end of benzene
##TITLE= toluene
##DATA TYPE=MASS SPECTRUM
##CAS REGISTRY NO=108-88-3
##EPA MASS SPEC NO=61278
##MOLFORM=C7H8
##ORIGIN=D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
##OWNER=public domain
##SOURCE=MPI
##.EV=70
##$MODELS=
<Models>
<ModelData id="toluene" type="MOL">
toluene
RLArgusLab         
http://wwwchem.uwimona.edu.jm/
 15 15  0  0  0  0  0  0  0  0  0 V2000
   -0.0468    1.4503    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    0.7420   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.6556   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    0.7618    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.6423    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -1.3471   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    1.5216    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    2.5363    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.2783   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -1.2040   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.1920    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -2.4323   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    0.9237    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    1.7561   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.4730    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  4  4  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
</ModelData>
<ModelData id="4tol" type="MOL" baseModel="toluene" >
toluene
RLArgusLab         
http://wwwchem.uwimona.edu.jm/
 15 15  0  0  0  0  0  0  0  0  0 V2000
   -0.0468    1.4503    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1022    1.2783   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -1.2040   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.1920    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -2.4323   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    0.9237    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    1.7561   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.4730    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  4  4  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2  3  4  0  0  0  0
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  3  6  4  0  0  0  0
  4  7  1  0  0  0  0
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  5  6  4  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~91)" peakShape="sharp" model="4tol.1"  xMax="92" xMin="90"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=2
##LASTX=94
##FIRSTY=58
##MINY=6
##MAXY=1000
##NPOINTS=56
##PEAK TABLE=(XY..XY)
2,5.8 12,2.9 13,3.0 14,5.9 15,24.1
25,3.4 26,30.8 27,63.7 28,6.0 29,3.3
32,0.7 39,204.1 40,23.5 41,24.4 42,3.8
43,22.0 44,8.3 45,44.1 46,29.6 50,74.7
51,109.3 52,26.0 53,12.7 54,0.6 55,4.9
56,2.3 57,2.8 60,3.7 61,25.9 62,50.0
63,105.3 64,23.8 65,136.1 66,18.5 67,1.0
69,1.5 70,1.6 71,1.0 73,3.1 74,13.5
75,8.3 76,5.3 77,14.4 78,1.7 83,1.3
84,3.1 85,8.1 86,10.1 87,6.0 88,1.5
89,40.4 90,51.8 91,1000 92,725.6 93,53.9
94,16
##END= $$ end of toluene
##TITLE= ethylbenzene
##JCAMP-DX= 4.24 $$ home made
##DATA TYPE= MASS SPECTRUM
##ORIGIN= Dept of Chemistry, UWI, JAMAICA
##OWNER= public domain
##CAS REGISTRY NO=100-41-4
##MOLFORM=C8H10
##MW=106
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="ethyl-benzene" type="MOL">
ethylbenzene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 18 18  0  0  0  0  0  0  0  0  0 V2000
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   -2.8448    1.6287    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    0.1465    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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  1  9  1  0  0  0  0
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  8 16  1  0  0  0  0
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M  END
</ModelData>
<ModelData id="5etbenz" type="MOL" baseModel="ethyl-benzene" >
ethylbenzene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 18 18  0  0  0  0  0  0  0  0  0 V2000
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   -2.4348    2.4180   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.7129    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    1.6287    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    0.1465    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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  8 16  1  0  0  0  0
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M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~106)" peakShape="sharp" model="5etbenz.1"  xMax="107" xMin="105"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=107
##FIRSTY=14
##NPOINTS=37
##PEAK TABLE=(XY..XY)
15,14 26,9 27,33 28,7 37,6
38,18 39,70 40,9 41,8 50,62
51,114 52,31 53,10 61,7 62,22
63,56 64,15 65,113 66,9 73,5
74,24 75,15 76,15 77,99 78,87
79,48 86,3 87,4 89,32 91,999
92,73 102,10 103,35 104,13 105,61
106,282 107,26
##END= $$ end of ethylbenzene
##TITLE= 1,3-dimethyl-benzene (m-xylene)
##JCAMP-DX= 4.24 $$home made
##DATA TYPE= MASS SPECTRUM
##ORIGIN= Dept of Chemistry, UWI, JAMAICA
##OWNER= public domain
##CAS REGISTRY NO=108-38-3
##MOLFORM=C8H10
##MW=106
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="m-xylene" type="MOL">
m-xylene
RLArgusLab          
http://wwwchem.uwimona.edu.jm/
 18 18  0  0  0  0  0  0  0  0  0 V2000
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    0.6887   -1.2075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2709    0.5215   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  6  4  0  0  0  0
  1  7  1  0  0  0  0
  2  3  4  0  0  0  0
  2  9  1  0  0  0  0
  3  4  4  0  0  0  0
  3 10  1  0  0  0  0
  4  5  4  0  0  0  0
  4 11  1  0  0  0  0
  5  6  4  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
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M  END
</ModelData>
<ModelData id="6mxyl" type="MOL" baseModel="m-xylene" >
m-xylene
RLArgusLab          
http://wwwchem.uwimona.edu.jm/
 18 18  0  0  0  0  0  0  0  0  0 V2000
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  4 11  1  0  0  0  0
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  5  8  1  0  0  0  0
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  8 16  1  0  0  0  0
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M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
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</Peaks>
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##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
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##LASTX=108
##FIRSTY=1
##NPOINTS=68
##PEAK TABLE=(XY..XY)
12,1 13,1 14,2 15,29 16,1
25,1 26,12 27,96 28,7 29,4
36,1 37,10 38,33 39,183 40,21
41,26 42,1 43,2 44,1 45,1
46,1 48,1 49,5 50,57 51,148
52,78 53,42 54,3 55,2 56,1
61,8 62,27 63,71 64,16 65,80
66,12 67,2 72,1 73,2 74,15
75,15 76,10 77,137 78,81 79,77
80,5 84,1 85,2 86,4 87,4
88,2 89,22 90,9 91,999 92,75
93,2 97,1 98,2 99,1 100,1
101,2 102,13 103,57 104,29 105,286
106,653 107,55 108,2
##END= $$ end of m-xylene
##TITLE= 1,2-dimethyl-benzene (o-xylene)
##JCAMP-DX= 4.24
##DATA TYPE= MASS SPECTRUM
##ORIGIN= Dept of Chemistry, UWI, JAMAICA
##OWNER= public domain
##CAS REGISTRY NO= 95-47-6
##MOLFORM=C8H10
##MW=106
##.IONIZATION ENERGY= 70
##$MODELS=
<Models>
<ModelData id="o-xylene" type="MOL">
o-xylene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 18 18  0  0  0  0  0  0  0  0  0 V2000
   -0.7033   -1.1725   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.0102   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.2233    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    1.2499    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.0668    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -1.1571   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    0.1235    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -2.4379   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.0139   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    2.1567    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    2.2078    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -0.5327    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.1380    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.2111   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.1267   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -3.2964   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -2.6345    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -2.4028   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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  1 15  1  0  0  0  0
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  2  9  1  0  0  0  0
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  3 10  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
</ModelData>
<ModelData id="7oxyl" type="MOL" baseModel="o-xylene" >
o-xylene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 18 18  0  0  0  0  0  0  0  0  0 V2000
   -0.7033   -1.1725   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.0102   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.2233    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    1.2499    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.0668    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -1.1571   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    0.1235    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -2.4379   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.0139   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    2.1567    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    2.2078    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -0.5327    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.1380    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.2111   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.1267   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -3.2964   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -2.6345    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -2.4028   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  6  4  0  0  0  0
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  2  9  1  0  0  0  0
  3  4  4  0  0  0  0
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  4 11  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
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M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~106)" peakShape="sharp" model="7oxyl.1"  xMax="107" xMin="105"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=108
##FIRSTY=2
##NPOINTS=59
##PEAK TABLE=(XY..XY)
15,2 17,1 18,2 26,3 27,28
28,6 29,4 32,2 37,4 38,10
39,75 40,8 41,18 42,2 43,12
45,1 49,3 50,35 51,81 52,34
53,21 54,2 61,6 62,15 63,45
64,9 65,63 66,8 67,3 68,1
69,1 71,1 73,2 74,13 75,9
76,8 77,108 78,56 79,64 80,6
81,2 85,1 86,2 87,3 89,18
90,6 91,999 92,79 93,3 98,2
99,2 101,2 102,12 103,57 104,28
105,263 106,632 107,56 108,2
##END= $$ end of o-xylene
##TITLE= 1-ethyl-4-methyl-benzene
##JCAMP-DX= 4.24
##DATA TYPE= MASS SPECTRUM
##ORIGIN= Dept of Chemistry, UWI, JAMAICA
##OWNER= public domain
##CAS REGISTRY NO=622-96-8
##MOLFORM=C9H12
##MW=120
##.IONIZATION ENERGY=70
##$MODELS=
<Models>
<ModelData id="EtMeBenz" type="MOL">
1-ethyl-4-methylbenzene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 21 21  0  0  0  0  0  0  0  0  0 V2000
   -0.2943    1.5454   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.9072   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.4270   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.8572    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -0.4774    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.1155    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    1.5410    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -1.1086   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    2.5940   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.4515   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.0232    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.1636    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    1.0642    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    1.5136   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256    2.5954    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.7068   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.1874   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.9257    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -1.3404    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.1359    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.4279    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  4  4  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  4  0  0  0  0
  3  8  1  0  0  0  0
  3  6  4  0  0  0  0
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  5 11  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
</ModelData>
<ModelData id="8EMBenz" type="MOL" baseModel="EtMeBenz" >
1-ethyl-4-methylbenzene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 21 21  0  0  0  0  0  0  0  0  0 V2000
   -0.2943    1.5454   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.9072   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.4270   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.8572    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -0.4774    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.1155    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    1.5410    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -1.1086   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    2.5940   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.4515   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.0232    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.1636    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    1.0642    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    1.5136   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256    2.5954    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.7068   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.1874   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.9257    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -1.3404    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.1359    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.4279    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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  4  7  1  0  0  0  0
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  8 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~120)" peakShape="sharp" model="8EMBenz.1"  xMax="121" xMin="120"    />
</Peaks>
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=122
##FIRSTY=4
##NPOINTS=57
##PEAK TABLE=(XY..XY)
15,4 26,3 27,23 29,2 37,3
38,6 39,47 40,4 41,14 49,1
50,17 51,40 52,12 53,15 54,1
57,9 58,10 59,13 61,4 62,10
63,27 64,6 65,39 66,4 67,1
73,1 74,6 75,5 76,5 77,85
78,30 79,56 80,4 85,1 86,3
87,3 89,12 90,5 91,87 92,17
93,5 98,1 101,1 102,9 103,55
104,27 105,999 106,89 107,4 115,20
116,5 117,22 118,7 119,32 120,286
121,29 122,1
##END= $$ end of 1-ethyl-4-methyl-benzene
##END= $$ end of file