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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011225

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-JP011225
RECORD_TITLE: BENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
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$INSTRUMENT: SHIMADZU QP-1000EX
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05i0-5900000000-1b6bbf98557af374f3a5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39 3.7 37
  40 4.1 41
  41 0.9 9
  43 1.9 19
  44 3.7 37
  45 2.7 27
  50 1.5 15
  51 15.8 158
  52 5.4 54
  55 1.3 13
  57 1.4 14
  60 1.5 15
  65 2.7 27
  66 1.8 18
  73 1.6 16
  76 3.6 36
  77 64.3 643
  78 9.1 91
  94 3.3 33
  104 1.2 12
  105 99.3 993
  106 7.5 75
  121 1.2 12
  122 99.99 999
  123 7.4 74
  124 0.8 8
//

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