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MassBank Record: KO000483

2-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000483
RECORD_TITLE: 2-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000j-9000000000-a30aa1cb1e7af16b747b
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  35.200 4193073.5 999
  57.100 217822.0 52
  58.800 381188.5 91
  72.900 49505.0 12
  74.900 163366.5 39
  79.000 128713.0 31
  80.100 133663.5 32
  81.900 14851.5 4
  94.800 198020.0 47
  97.000 2287131.0 545
  111.000 138614.0 33
  119.200 69307.0 17
  137.100 14851.5 4
//

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