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MassBank Record: KO000534

4-CPA; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: 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
//

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