MassBank Record: MSBNK-Keio_Univ-KO000485
ACCESSION: MSBNK-Keio_Univ-KO000485
RECORD_TITLE: 2-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 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 155
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-81819f159c7dcabefeb7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
33.400 19802.0 12
34.400 19802.0 12
35.200 1643566.0 999
58.900 39604.0 24
79.100 123762.5 75
79.800 633664.0 385
81.900 19802.0 12
97.200 371287.5 226
//