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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004285

BENZOIC ACID; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004285
RECORD_TITLE: BENZOIC 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$NAME: BENZOIC ACID
CH$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$LINK: CAS 65-85-0
CH$LINK: COMPTOX DTXSID6020143
CH$LINK: INCHIKEY WPYMKLBDIGXBTP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:243

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$SPLASH: splash10-0adi-9800000000-40f904bf20072c72a08b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  27 3.15 32
  37 2.71 27
  38 4.12 41
  39 6.51 65
  44 1.95 20
  45 2.17 22
  49 2.17 22
  50 17.68 177
  51 31.02 310
  52 5.42 54
  53 1.63 16
  63 2.17 22
  65 4.34 43
  66 3.25 33
  73 2.17 22
  74 7.81 78
  75 4.34 43
  76 6.51 65
  77 86.88 869
  78 9.76 98
  91 2.71 27
  94 3.8 38
  104 2.17 22
  105 99.99 999
  106 9.22 92
  120 6.51 65
  121 5.42 54
  122 68.33 683
  123 6.4 64
//

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