ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007228
RECORD_TITLE: 4-METHYLBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-METHYLBENZOIC ACID
CH$NAME: PTOLUIC 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: PUBCHEM CID:7470
CH$LINK: COMPTOX DTXSID6021618

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00kf-9100000000-3b1431942b051b906d31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  17 10.5 105
  18 47.6 476
  27 2.9 29
  28 0.45 5
  29 2.9 29
  39 7.6 76
  40 2.6 26
  41 0.61 6
  43 3.9 39
  51 5.5 55
  52 2.9 29
  53 0.21 2
  55 2.6 26
  61 3.2 32
  63 4.7 47
  64 0.39 4
  65 15.8 158
  66 4.7 47
  69 4.2 42
  73 0.32 3
  75 3.7 37
  77 7.6 76
  78 5.3 53
  79 0.47 5
  83 4.5 45
  89 8.7 87
  90 5.8 58
  91 99.99 999
  92 17.9 179
  101 6.8 68
  107 7.9 79
  118 4.11 41
  119 6.1 61
  129 3.4 34
  135 2.9 29
  136 4.13 41
  137 5.5 55
//