ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009208
RECORD_TITLE: BENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: BENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.03678
CH$SMILES: OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CH$LINK: INCHIKEY WPYMKLBDIGXBTP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6020143

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0pk9-9800000000-b93fc1120a1c74b88fa3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  17 1.1 11
  26 1.23 12
  27 2.97 30
  37 2.65 27
  38 5.5 55
  39 8.12 81
  45 6.1 61
  49 2.46 25
  50 24.1 241
  51 40.89 409
  52 6.91 69
  53 1.46 15
  61 1.04 10
  62 1.08 11
  63 1.17 12
  65 2.2 22
  66 1.9 19
  73 1.92 19
  74 9.14 91
  75 3.3 33
  76 6.65 67
  77 74.48 745
  78 8.26 83
  94 2.78 28
  105 99.99 999
  106 8.4 84
  122 82.82 828
  123 6.2 62
//