ACCESSION: MSBNK-Keio_Univ-KO000509
RECORD_TITLE: 4-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-000i-9100000000-49976959905bd57ad60a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  35.200 331683.5 999
  58.600 19802.0 60
  79.900 138614.0 417
  91.900 34653.5 104
  119.100 103960.5 313
//