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MassBank Record: KO001736

Phenoxyacetic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001736
RECORD_TITLE: Phenoxyacetic acid; 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 P129

CH$NAME: Phenoxyacetate
CH$NAME: Phenoxyacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)COc(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
CH$LINK: CAS 122-59-8
CH$LINK: KEGG C02181
CH$LINK: NIKKAJI J5.358I
CH$LINK: PUBCHEM SID:5253
CH$LINK: INCHIKEY LCPDWSOZIOUXRV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9025873

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$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9100000000-27d995b989f69c80f2ec
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.800 14851.5 1
  59.200 3366340.0 185
  76.200 14851.5 1
  77.000 89109.0 5
  79.300 44554.5 2
  87.000 34653.5 2
  88.900 108911.0 6
  90.200 19802.0 1
  91.600 49505.0 3
  93.000 18217840.0 999
  107.200 1133664.5 62
  136.100 1549506.5 85
  151.200 752476.0 41
//

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