MassBank Record: MSBNK-Keio_Univ-KO000505
ACCESSION: MSBNK-Keio_Univ-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
//