MassBank Record: KO000531



 4-CPA; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000531
RECORD_TITLE: 4-CPA; 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 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
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 185 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-d20ac9d3a0693befff2f PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 58.800 79208.0 2 72.800 391089.5 9 75.500 29703.0 1 78.900 851486.0 19 87.100 1331684.5 29 97.300 346535.0 8 100.900 14851.5 1 102.000 99010.0 2 103.100 841585.0 18 104.700 183168.5 4 111.000 519802.5 11 125.500 59406.0 1 127.000 45490144.5 999 130.600 366337.0 8 141.100 782179.0 17 148.900 11955457.5 263 166.700 54455.5 1 183.300 14851.5 1 185.200 2480200.5 54 //