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MassBank Record: KO000533

4-CPA; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000533
RECORD_TITLE: 4-CPA; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004i-4900000000-914e746c463138742208
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  35.100 272277.5 39
  40.700 59406.0 8
  43.300 188119.0 27
  44.900 59406.0 8
  57.000 103960.5 15
  59.000 272277.5 39
  73.300 831684.0 119
  75.000 113861.5 16
  79.100 673268.0 96
  84.800 14851.5 2
  87.100 301980.5 43
  91.100 277228.0 40
  96.900 74257.5 11
  103.000 34653.5 5
  126.900 6990106.0 999
//

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