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MassBank Record: KO000481

2-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000481
RECORD_TITLE: 2-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0bt9-0900000000-fc7699ef129fd93f5386
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  35.200 123762.5 1
  52.900 128713.0 1
  59.100 811882.0 6
  73.300 113861.5 1
  75.300 24752.5 1
  78.500 34653.5 1
  92.600 19802.0 1
  95.200 232673.5 2
  97.000 1529704.5 11
  109.800 34653.5 1
  111.000 91133754.5 629
  111.800 44554.5 1
  116.800 24752.5 1
  119.200 2772280.0 19
  127.100 19802.0 1
  137.000 64356.5 1
  155.000 144673412.0 999
  172.600 14851.5 1
//

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