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MassBank Record: KO000505

4-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: KO000505
RECORD_TITLE: 4-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 C104

CH$NAME: 4-Chlorobenzoate
CH$NAME: 4-Chlorobenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5ClO2
CH$EXACT_MASS: 155.99781
CH$SMILES: OC(=O)c(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
CH$LINK: CAS 74-11-3
CH$LINK: CHEBI 30747
CH$LINK: CHEMPDB 174
CH$LINK: KEGG C02370
CH$LINK: NIKKAJI J5.259K
CH$LINK: PUBCHEM SID:5412
CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9024772

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$SPLASH: splash10-0a4i-0900000000-809f995c3958ed948436
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.100 405941.0 8
  72.600 69307.0 1
  95.200 173267.5 3
  97.200 49505.0 1
  111.100 6737630.5 129
  118.800 3509904.5 67
  137.000 44554.5 1
  155.100 52267379.0 999
//

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