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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)

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
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 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
//

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