ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003534
RECORD_TITLE: BENZOIC 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$NAME: BENZOIC ACID
CH$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$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-0a6r-9600000000-d08dbc757a6de6c3f54e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  17 5.6 56
  18 27.7 277
  28 2.6 26
  37 2.1 21
  38 4.3 43
  38.5 1.9 19
  39 4.6 46
  45 0.15 2
  47 1.5 15
  50 13.7 137
  51 25.4 254
  52 0.41 4
  52.5 2.1 21
  65 1.9 19
  66 1.3 13
  73 0.13 1
  74 5.2 52
  76 4.5 45
  77 62.4 624
  78 0.57 6
  94 2.2 22
  105 99.99 999
  106 7.6 76
  122 8.8 88
  123 7.1 71
//