ACCESSION: MSBNK-Keio_Univ-KO000508
RECORD_TITLE: 4-Chlorobenzoic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00kr-9400000000-5d65f2685ec93502e88f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  35.200 554456.0 999
  59.200 64356.5 116
  65.000 34653.5 62
  79.100 44554.5 80
  80.100 138614.0 250
  82.200 29703.0 54
  91.600 39604.0 71
  94.900 59406.0 107
  97.400 19802.0 36
  111.000 59406.0 107
  118.800 381188.5 687
//