ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008978
RECORD_TITLE: 4-TOLUIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-TOLUIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₂
CH$EXACT_MASS: 136.05243
CH$SMILES: Cc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 99-94-5
CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021618

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-00ko-9400000000-c8a3887fcb4e16259702
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  18 1.5 15
  26 1.3 13
  27 6.4 64
  28 17.4 174
  29 1.1 11
  32 4.3 43
  37 2.6 26
  38 5.9 59
  39 28.4 284
  40 3 30
  41 5.8 58
  43 3.5 35
  44 1.9 19
  45 7.2 72
  45.5 3.9 39
  49 1.3 13
  50 9.9 99
  51 13.6 136
  52 3.3 33
  53 3.6 36
  54 1.1 11
  55 1.1 11
  59 6.3 63
  59.5 1.1 11
  61 3.1 31
  62 7.6 76
  63 17.7 177
  64 4.5 45
  65 33.1 331
  66 2.6 26
  73 0.8 8
  74 2.6 26
  75 2.1 21
  76 1.5 15
  77 6.9 69
  78 1.4 14
  79 2.2 22
  85 1.1 11
  86 1.9 19
  87 1.6 16
  89 10.2 102
  90 8.9 89
  91 99.99 999
  92 22.8 228
  93 1.9 19
  105 2 20
  106 0.8 8
  107 5.3 53
  108 1.4 14
  118 2.7 27
  119 62.8 628
  120 8.2 82
  121 1.6 16
  135 2.8 28
  136 67.8 678
  137 8.6 86
  138 0.8 8
//