Mercurial > repos > fgiacomoni > massbank_ws_searchspectrum
diff test-data/out_test01.txt @ 0:023c380900ef draft default tip
Init repository with last massbank_ws_searchspectrum master version
| author | fgiacomoni |
|---|---|
| date | Wed, 19 Apr 2017 11:31:58 -0400 |
| parents | |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out_test01.txt Wed Apr 19 11:31:58 2017 -0400 @@ -0,0 +1,202 @@ +ID PCGROUP Query(Da) Score Metabolite_name Cpd_Mw(Da) Formula Adduct MASSBANK_ID Instrument MS_level +mz_00001 1 303.0485467 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00001 1 303.0485467 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00001 1 303.0485467 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00001 1 303.0485467 0.631453810993 Hyperoside 464.09548 C21H20O12 [M+H]+ FIO00150 LC-ESI-QTOF MS2 +mz_00001 1 303.0485467 0.630268036021 Isoquercitrin 464.09548 C21H20O12 [M+H]+ TY000218 LC-ESI-ITTOF MS +mz_00001 1 303.0485467 0.629320319716 Isoquercitrin 464.09548 C21H20O12 [M+H]+ FIO00160 LC-ESI-QTOF MS2 +mz_00001 1 303.0485467 0.628953392993 Rutin 610.15338 C27H30O16 [M+H]+ FIO00589 LC-ESI-QTOF MS2 +mz_00001 1 303.0485467 0.618103117363 Quercetin-3-beta-O-galactoside 464.09548 C21H20O12 [M+H]+ PR020075 LC-ESI-QTOF MS +mz_00001 1 303.0485467 0.609833904994 Quercetin-3-O-beta-glucopyranoside 464.09548 C21H20O12 [M+H]+ PR020078 LC-ESI-QTOF MS +mz_00001 1 303.0485467 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00001 1 303.0485467 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00001 1 303.0485467 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00001 1 303.0485467 0.571213973695 Hirsutrin 464.09548 C21H20O12 [M+H]+ TY000168 LC-ESI-ITTOF MS +mz_00001 1 303.0485467 0.526179514801 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00484 LC-ESI-QTOF MS2 +mz_00001 1 303.0485467 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00002 1 304.0519266 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00002 1 304.0519266 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00002 1 304.0519266 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00002 1 304.0519266 0.631453810993 Hyperoside 464.09548 C21H20O12 [M+H]+ FIO00150 LC-ESI-QTOF MS2 +mz_00002 1 304.0519266 0.630268036021 Isoquercitrin 464.09548 C21H20O12 [M+H]+ TY000218 LC-ESI-ITTOF MS +mz_00002 1 304.0519266 0.629320319716 Isoquercitrin 464.09548 C21H20O12 [M+H]+ FIO00160 LC-ESI-QTOF MS2 +mz_00002 1 304.0519266 0.628953392993 Rutin 610.15338 C27H30O16 [M+H]+ FIO00589 LC-ESI-QTOF MS2 +mz_00002 1 304.0519266 0.618103117363 Quercetin-3-beta-O-galactoside 464.09548 C21H20O12 [M+H]+ PR020075 LC-ESI-QTOF MS +mz_00002 1 304.0519266 0.609833904994 Quercetin-3-O-beta-glucopyranoside 464.09548 C21H20O12 [M+H]+ PR020078 LC-ESI-QTOF MS +mz_00002 1 304.0519266 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00002 1 304.0519266 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00002 1 304.0519266 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00002 1 304.0519266 0.571213973695 Hirsutrin 464.09548 C21H20O12 [M+H]+ TY000168 LC-ESI-ITTOF MS +mz_00002 1 304.0519266 0.526179514801 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00484 LC-ESI-QTOF MS2 +mz_00002 1 304.0519266 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00003 1 305.0552454 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00003 1 305.0552454 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00003 1 305.0552454 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00003 1 305.0552454 0.631453810993 Hyperoside 464.09548 C21H20O12 [M+H]+ FIO00150 LC-ESI-QTOF MS2 +mz_00003 1 305.0552454 0.630268036021 Isoquercitrin 464.09548 C21H20O12 [M+H]+ TY000218 LC-ESI-ITTOF MS +mz_00003 1 305.0552454 0.629320319716 Isoquercitrin 464.09548 C21H20O12 [M+H]+ FIO00160 LC-ESI-QTOF MS2 +mz_00003 1 305.0552454 0.628953392993 Rutin 610.15338 C27H30O16 [M+H]+ FIO00589 LC-ESI-QTOF MS2 +mz_00003 1 305.0552454 0.618103117363 Quercetin-3-beta-O-galactoside 464.09548 C21H20O12 [M+H]+ PR020075 LC-ESI-QTOF MS +mz_00003 1 305.0552454 0.609833904994 Quercetin-3-O-beta-glucopyranoside 464.09548 C21H20O12 [M+H]+ PR020078 LC-ESI-QTOF MS +mz_00003 1 305.0552454 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00003 1 305.0552454 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00003 1 305.0552454 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00003 1 305.0552454 0.571213973695 Hirsutrin 464.09548 C21H20O12 [M+H]+ TY000168 LC-ESI-ITTOF MS +mz_00003 1 305.0552454 0.526179514801 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00484 LC-ESI-QTOF MS2 +mz_00003 1 305.0552454 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00004 1 325.0531081 0 NA NA NA NA NA NA NA +mz_00005 1 325.5558227 0 NA NA NA NA NA NA NA +mz_00006 1 326.0658445 0 NA NA NA NA NA NA NA +mz_00007 1 334.0589389 0 NA NA NA NA NA NA NA +mz_00008 1 334.5601886 0 NA NA NA NA NA NA NA +mz_00009 1 335.0608018 0 NA NA NA NA NA NA NA +mz_00010 1 465.101281 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00010 1 465.101281 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00010 1 465.101281 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00010 1 465.101281 0.631453810993 Hyperoside 464.09548 C21H20O12 [M+H]+ FIO00150 LC-ESI-QTOF MS2 +mz_00010 1 465.101281 0.630268036021 Isoquercitrin 464.09548 C21H20O12 [M+H]+ TY000218 LC-ESI-ITTOF MS +mz_00010 1 465.101281 0.629320319716 Isoquercitrin 464.09548 C21H20O12 [M+H]+ FIO00160 LC-ESI-QTOF MS2 +mz_00010 1 465.101281 0.628953392993 Rutin 610.15338 C27H30O16 [M+H]+ FIO00589 LC-ESI-QTOF MS2 +mz_00010 1 465.101281 0.618103117363 Quercetin-3-beta-O-galactoside 464.09548 C21H20O12 [M+H]+ PR020075 LC-ESI-QTOF MS +mz_00010 1 465.101281 0.609833904994 Quercetin-3-O-beta-glucopyranoside 464.09548 C21H20O12 [M+H]+ PR020078 LC-ESI-QTOF MS +mz_00010 1 465.101281 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00010 1 465.101281 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00010 1 465.101281 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00010 1 465.101281 0.571213973695 Hirsutrin 464.09548 C21H20O12 [M+H]+ TY000168 LC-ESI-ITTOF MS +mz_00010 1 465.101281 0.526179514801 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00484 LC-ESI-QTOF MS2 +mz_00010 1 465.101281 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00011 1 466.1044404 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00011 1 466.1044404 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00011 1 466.1044404 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00011 1 466.1044404 0.631453810993 Hyperoside 464.09548 C21H20O12 [M+H]+ FIO00150 LC-ESI-QTOF MS2 +mz_00011 1 466.1044404 0.630268036021 Isoquercitrin 464.09548 C21H20O12 [M+H]+ TY000218 LC-ESI-ITTOF MS +mz_00011 1 466.1044404 0.629320319716 Isoquercitrin 464.09548 C21H20O12 [M+H]+ FIO00160 LC-ESI-QTOF MS2 +mz_00011 1 466.1044404 0.628953392993 Rutin 610.15338 C27H30O16 [M+H]+ FIO00589 LC-ESI-QTOF MS2 +mz_00011 1 466.1044404 0.618103117363 Quercetin-3-beta-O-galactoside 464.09548 C21H20O12 [M+H]+ PR020075 LC-ESI-QTOF MS +mz_00011 1 466.1044404 0.609833904994 Quercetin-3-O-beta-glucopyranoside 464.09548 C21H20O12 [M+H]+ PR020078 LC-ESI-QTOF MS +mz_00011 1 466.1044404 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00011 1 466.1044404 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00011 1 466.1044404 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00011 1 466.1044404 0.571213973695 Hirsutrin 464.09548 C21H20O12 [M+H]+ TY000168 LC-ESI-ITTOF MS +mz_00011 1 466.1044404 0.526179514801 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00484 LC-ESI-QTOF MS2 +mz_00011 1 466.1044404 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00012 1 467.1065989 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00012 1 467.1065989 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00012 1 467.1065989 0.631453810993 Hyperoside 464.09548 C21H20O12 [M+H]+ FIO00150 LC-ESI-QTOF MS2 +mz_00012 1 467.1065989 0.630268036021 Isoquercitrin 464.09548 C21H20O12 [M+H]+ TY000218 LC-ESI-ITTOF MS +mz_00012 1 467.1065989 0.629320319716 Isoquercitrin 464.09548 C21H20O12 [M+H]+ FIO00160 LC-ESI-QTOF MS2 +mz_00012 1 467.1065989 0.628953392993 Rutin 610.15338 C27H30O16 [M+H]+ FIO00589 LC-ESI-QTOF MS2 +mz_00012 1 467.1065989 0.618103117363 Quercetin-3-beta-O-galactoside 464.09548 C21H20O12 [M+H]+ PR020075 LC-ESI-QTOF MS +mz_00012 1 467.1065989 0.609833904994 Quercetin-3-O-beta-glucopyranoside 464.09548 C21H20O12 [M+H]+ PR020078 LC-ESI-QTOF MS +mz_00012 1 467.1065989 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00012 1 467.1065989 0.571213973695 Hirsutrin 464.09548 C21H20O12 [M+H]+ TY000168 LC-ESI-ITTOF MS +mz_00012 1 467.1065989 0.526179514801 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00484 LC-ESI-QTOF MS2 +mz_00013 1 503.0443595 0 NA NA NA NA NA NA NA +mz_00014 1 519.0203434 0 NA NA NA NA NA NA NA +mz_00015 1 520.0216826 0 NA NA NA NA NA NA NA +mz_00016 1 611.1574452 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00016 1 611.1574452 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00016 1 611.1574452 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00016 1 611.1574452 0.628953392993 Rutin 610.15338 C27H30O16 [M+H]+ FIO00589 LC-ESI-QTOF MS2 +mz_00016 1 611.1574452 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00016 1 611.1574452 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00016 1 611.1574452 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00016 1 611.1574452 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00017 1 612.1618463 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00017 1 612.1618463 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00017 1 612.1618463 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00017 1 612.1618463 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00017 1 612.1618463 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00017 1 612.1618463 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00017 1 612.1618463 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00018 1 613.1621027 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00018 1 613.1621027 0.718240688151 Rutin 610.15338 C27H30O16 [M+H]+ PB006201 LC-ESI-QTOF MS2 +mz_00018 1 613.1621027 0.676089256465 Rutin 610.15338 C27H30O16 [M+H]+ FIO00588 LC-ESI-QTOF MS2 +mz_00018 1 613.1621027 0.593021369395 Quercetin-3-O-rutinoside 610.15338 C27H30O16 [M+H]+ PR020080 LC-ESI-QTOF MS +mz_00018 1 613.1621027 0.591111986992 Hesperidin 610.18977 C28H34O15 [M+H]+ FIO00483 LC-ESI-QTOF MS2 +mz_00018 1 613.1621027 0.585927069664 Hesperetin-7-O-neohesperidoside 610.18977 C28H34O15 [M+H]+ PR020045 LC-ESI-QTOF MS +mz_00018 1 613.1621027 0.503808010925 Hesperetin-7-O-rutinoside 610.18977 C28H34O15 [M+H]+ PR020046 LC-ESI-QTOF MS +mz_00019 1 630.6266888 0 NA NA NA NA NA NA NA +mz_00020 1 631.1270815 0 NA NA NA NA NA NA NA +mz_00021 1 633.1395015 0.722183932245 Rutin 610.15338 C27H30O16 [M+H]+ TY000246 LC-ESI-ITTOF MS +mz_00022 1 634.1424296 0 NA NA NA NA NA NA NA +mz_00023 1 635.1427623 0 NA NA NA NA NA NA NA +mz_00024 1 636.1507892 0 NA NA NA NA NA NA NA +mz_00025 1 649.1057016 0 NA NA NA NA NA NA NA +mz_00026 1 649.6002579 0 NA NA NA NA NA NA NA +mz_00027 1 650.1081035 0 NA NA NA NA NA NA NA +mz_00028 1 655.1225036 0 NA NA NA NA NA NA NA +mz_00029 1 717.0893975 0 NA NA NA NA NA NA NA +mz_00030 2 135.0459028 0.842444634941 1-ETHYL-2,3-DIMETHYLBENZENE 134.10955 C10H14 MS JP012276 CI-B MS +mz_00030 2 135.0459028 0.834834020699 1,2-DIETHYLBENZENE 134.10955 C10H14 MS JP012273 CI-B MS +mz_00030 2 135.0459028 0.825082890799 1,3-DIETHYLBENZENE 134.10955 C10H14 MS JP012274 CI-B MS +mz_00030 2 135.0459028 0.822346316415 1-ETHYL-3,5-DIMETHYLBENZENE 134.10955 C10H14 MS JP012279 CI-B MS +mz_00030 2 135.0459028 0.812855498092 1,4-DIETHYLBENZENE 134.10955 C10H14 MS JP012275 CI-B MS +mz_00030 2 135.0459028 0.809347489341 1-ETHYL-3,4-DIMETHYLBENZENE 134.10955 C10H14 MS JP012277 CI-B MS +mz_00030 2 135.0459028 0.793494288532 2-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012267 CI-B MS +mz_00030 2 135.0459028 0.771842678731 3-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012268 CI-B MS +mz_00030 2 135.0459028 0.766089270107 4-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012269 CI-B MS +mz_00030 2 135.0459028 0.721608041747 BUTYLBENZENE 134.10955 C10H14 MS JP012263 CI-B MS +mz_00030 2 135.0459028 0.502725943227 5-METHYL-1,3-DIISOPROPYLBENZENE 176.1565 C13H20 MS JP012297 CI-B MS +mz_00031 2 136.0490744 0.842444634941 1-ETHYL-2,3-DIMETHYLBENZENE 134.10955 C10H14 MS JP012276 CI-B MS +mz_00031 2 136.0490744 0.834834020699 1,2-DIETHYLBENZENE 134.10955 C10H14 MS JP012273 CI-B MS +mz_00031 2 136.0490744 0.825082890799 1,3-DIETHYLBENZENE 134.10955 C10H14 MS JP012274 CI-B MS +mz_00031 2 136.0490744 0.822346316415 1-ETHYL-3,5-DIMETHYLBENZENE 134.10955 C10H14 MS JP012279 CI-B MS +mz_00031 2 136.0490744 0.812855498092 1,4-DIETHYLBENZENE 134.10955 C10H14 MS JP012275 CI-B MS +mz_00031 2 136.0490744 0.809347489341 1-ETHYL-3,4-DIMETHYLBENZENE 134.10955 C10H14 MS JP012277 CI-B MS +mz_00031 2 136.0490744 0.793494288532 2-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012267 CI-B MS +mz_00031 2 136.0490744 0.771842678731 3-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012268 CI-B MS +mz_00031 2 136.0490744 0.766089270107 4-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012269 CI-B MS +mz_00031 2 136.0490744 0.721608041747 BUTYLBENZENE 134.10955 C10H14 MS JP012263 CI-B MS +mz_00031 2 136.0490744 0.502725943227 5-METHYL-1,3-DIISOPROPYLBENZENE 176.1565 C13H20 MS JP012297 CI-B MS +mz_00032 2 153.0565924 0 NA NA NA NA NA NA NA +mz_00033 2 175.0362187 0.842444634941 1-ETHYL-2,3-DIMETHYLBENZENE 134.10955 C10H14 MS JP012276 CI-B MS +mz_00033 2 175.0362187 0.834834020699 1,2-DIETHYLBENZENE 134.10955 C10H14 MS JP012273 CI-B MS +mz_00033 2 175.0362187 0.825082890799 1,3-DIETHYLBENZENE 134.10955 C10H14 MS JP012274 CI-B MS +mz_00033 2 175.0362187 0.822346316415 1-ETHYL-3,5-DIMETHYLBENZENE 134.10955 C10H14 MS JP012279 CI-B MS +mz_00033 2 175.0362187 0.812855498092 1,4-DIETHYLBENZENE 134.10955 C10H14 MS JP012275 CI-B MS +mz_00033 2 175.0362187 0.809347489341 1-ETHYL-3,4-DIMETHYLBENZENE 134.10955 C10H14 MS JP012277 CI-B MS +mz_00033 2 175.0362187 0.793494288532 2-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012267 CI-B MS +mz_00033 2 175.0362187 0.771842678731 3-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012268 CI-B MS +mz_00033 2 175.0362187 0.766089270107 4-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012269 CI-B MS +mz_00033 2 175.0362187 0.721608041747 BUTYLBENZENE 134.10955 C10H14 MS JP012263 CI-B MS +mz_00033 2 175.0362187 0.502725943227 5-METHYL-1,3-DIISOPROPYLBENZENE 176.1565 C13H20 MS JP012297 CI-B MS +mz_00034 2 176.0376081 0.834834020699 1,2-DIETHYLBENZENE 134.10955 C10H14 MS JP012273 CI-B MS +mz_00034 2 176.0376081 0.771842678731 3-METHYL-1-PROPYLBENZENE 134.10955 C10H14 MS JP012268 CI-B MS +mz_00034 2 176.0376081 0.721608041747 BUTYLBENZENE 134.10955 C10H14 MS JP012263 CI-B MS +mz_00034 2 176.0376081 0.502725943227 5-METHYL-1,3-DIISOPROPYLBENZENE 176.1565 C13H20 MS JP012297 CI-B MS +mz_00035 2 197.0192355 0 NA NA NA NA NA NA NA +mz_00036 2 403.0711753 0 NA NA NA NA NA NA NA +mz_00037 3 117.0358602 0 NA NA NA NA NA NA NA +mz_00038 3 145.0301952 0.526245917512 trans-4-Hydroxy-3-methoxycinnamate 194.05791 C10H10O4 [M+H]+ PR100005 LC-ESI-QTOF MS2 +mz_00039 3 146.0338015 0 NA NA NA NA NA NA NA +mz_00040 3 149.0608613 0.526245917512 trans-4-Hydroxy-3-methoxycinnamate 194.05791 C10H10O4 [M+H]+ PR100005 LC-ESI-QTOF MS2 +mz_00041 3 163.0397626 0 NA NA NA NA NA NA NA +mz_00042 3 177.0539492 0.526245917512 trans-4-Hydroxy-3-methoxycinnamate 194.05791 C10H10O4 [M+H]+ PR100005 LC-ESI-QTOF MS2 +mz_00043 3 178.0578014 0 NA NA NA NA NA NA NA +mz_00044 3 195.0644538 0.526245917512 trans-4-Hydroxy-3-methoxycinnamate 194.05791 C10H10O4 [M+H]+ PR100005 LC-ESI-QTOF MS2 +mz_00045 3 196.0700972 0 NA NA NA NA NA NA NA +mz_00046 3 217.047301 0 NA NA NA NA NA NA NA +mz_00047 3 233.0121036 0 NA NA NA NA NA NA NA +mz_00048 3 251.0221026 0 NA NA NA NA NA NA NA +mz_00049 3 269.0328959 0 NA NA NA NA NA NA NA +mz_00050 3 279.0200882 0 NA NA NA NA NA NA NA +mz_00051 3 297.0306054 0 NA NA NA NA NA NA NA +mz_00052 3 301.0504305 0 NA NA NA NA NA NA NA +mz_00053 3 308.0261572 0 NA NA NA NA NA NA NA +mz_00054 3 315.0378642 0 NA NA NA NA NA NA NA +mz_00055 3 371.2623675 0 NA NA NA NA NA NA NA +mz_00056 3 422.0847921 0 NA NA NA NA NA NA NA +mz_00057 3 425.0339018 0 NA NA NA NA NA NA NA +mz_00058 3 427.0703433 0 NA NA NA NA NA NA NA +mz_00059 3 428.071429 0 NA NA NA NA NA NA NA +mz_00060 3 443.0411698 0 NA NA NA NA NA NA NA +mz_00061 3 445.074958 0 NA NA NA NA NA NA NA +mz_00062 3 446.0817674 0 NA NA NA NA NA NA NA +mz_00063 3 449.2321066 0 NA NA NA NA NA NA NA +mz_00064 3 463.0878154 0 NA NA NA NA NA NA NA +mz_00065 3 472.296343 0 NA NA NA NA NA NA NA +mz_00066 3 480.3076532 0 NA NA NA NA NA NA NA +mz_00067 3 607.1399722 0 NA NA NA NA NA NA NA +mz_00068 3 621.1283748 0 NA NA NA NA NA NA NA +mz_00069 4 21.1283748 0 NA NA NA NA NA NA NA