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MassBank Record: KO000482

2-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000482
RECORD_TITLE: 2-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C088

CH$NAME: 2-Chlorobenzoate
CH$NAME: o-Chlorobenzoic acid
CH$NAME: 2-Chlorobenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5ClO2
CH$EXACT_MASS: 155.99781
CH$SMILES: OC(=O)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
CH$LINK: CAS 118-91-2
CH$LINK: CHEBI 30793
CH$LINK: KEGG C02357
CH$LINK: NIKKAJI J26.900J
CH$LINK: PUBCHEM SID:5404
CH$LINK: INCHIKEY IKCLCGXPQILATA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4024771

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 155
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dr-9800000000-f0cd9a3a1246e0cee262
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  35.200 4019806.0 580
  56.900 59406.0 9
  59.000 772278.0 111
  72.700 113861.5 16
  75.000 673268.0 97
  79.000 74257.5 11
  84.800 14851.5 2
  95.000 410891.5 59
  97.100 3267330.0 472
  111.200 6920799.0 999
  119.000 683169.0 99
  137.100 59406.0 9
  155.200 1391090.5 201
//

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