MassBank Record: JP000043

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ORTHO TOLUIC ACID; EI-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: JP000043
RECORD_TITLE: ORTHO TOLUIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ORTHO TOLUIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O2
CH$EXACT_MASS: 136.052429999999986875991453416645526885986328125
CH$SMILES: OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: COMPTOX DTXSID6026161
CH$LINK: INCHIKEY ZWLPBLYKEWSWPD-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI RMU-7M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00ko-9400000000-3ea21e5a2da3e36feaa4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  27 4.57 46
  29 1.36 14
  37 2.17 22
  38 5.43 54
  39 29.13 291
  40 2.61 26
  41 4.89 49
  43 3.59 36
  44 2.72 27
  45 9.4 94
  50 8.15 82
  51 14.46 145
  52 2.88 29
  53 3.75 38
  59 8.15 82
  61 2.66 27
  62 7.06 71
  63 18.64 186
  64 4.89 49
  65 37.07 371
  66 2.5 25
  77 11.68 117
  79 4.08 41
  89 17.93 179
  90 75.71 757
  91 99.99 999
  92 8.8 88
  93 1.58 16
  105 2.88 29
  107 1.09 11
  118 84.89 849
  119 24.73 247
  120 2.06 21
  121 5.43 54
  135 2.5 25
  136 56.3 563
  137 4.89 49
  138 3.42 34
//