MassBank Record: KO000530

Home Search Record Index Data Privacy Imprint

4-CPA; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000530
RECORD_TITLE: 4-CPA; 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 C151

CH$NAME: p-Chlorophenoxyacetate
CH$NAME: 4-CPA
CH$NAME: 4-Chlorophenoxyacetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7ClO3
CH$EXACT_MASS: 186.00837000000001353328116238117218017578125
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: COMPTOX DTXSID9034282
CH$LINK: INCHIKEY SODPIMGUZLOIPE-UHFFFAOYSA-N
CH$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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000j-0900000000-178d0b75af9ade541840
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.600 54455.5 1
  96.900 99010.0 2
  102.400 29703.0 1
  110.800 24752.5 1
  126.800 12460408.5 265
  140.800 603961.0 13
  148.200 74257.5 2
  149.100 26534680.0 564
  167.100 39604.0 1
  185.000 46975294.5 999
//