MassBank Record: MSBNK-Keio_Univ-KO000534
ACCESSION: MSBNK-Keio_Univ-KO000534
RECORD_TITLE: 4-CPA; 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 C151
CH$NAME: p-Chlorophenoxyacetate
CH$NAME: 4-CPA
CH$NAME: 4-Chlorophenoxyacetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7ClO3
CH$EXACT_MASS: 186.00837
CH$SMILES: OC(=O)COc(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
CH$LINK: CAS
122-88-3
CH$LINK: KEGG
C07088
CH$LINK: NIKKAJI
J2.495C
CH$LINK: PUBCHEM
SID:9299
CH$LINK: INCHIKEY
SODPIMGUZLOIPE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9034282
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 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9300000000-9d8c86d4948733fed387
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
35.000 292079.5 412
43.200 128713.0 182
45.200 54455.5 77
49.000 24752.5 35
57.200 59406.0 84
59.000 89109.0 126
73.300 297030.0 419
78.800 653466.0 922
79.300 143564.5 203
91.100 178218.0 251
126.900 707921.5 999
//
system version 2.2.6-SNAPSHOT