MassBank Record: MSBNK-Keio_Univ-KO000506
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
//