ACCESSION: MSBNK-Keio_Univ-KO000506
RECORD_TITLE: 4-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 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 20 V

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

PK$SPLASH: splash10-03di-0900000000-f764c8de8a004541cd1e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  35.000 178218.0 8
  53.100 64356.5 3
  59.200 450495.5 21
  73.200 84158.5 4
  79.100 44554.5 2
  81.200 9901.0 1
  82.700 19802.0 1
  95.400 539604.5 26
  96.900 108911.0 5
  110.000 54455.5 3
  111.100 20970318.0 999
  119.100 2292081.5 109
  154.900 2955448.5 141
//