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MassBank Record: KO001739

Phenoxyacetic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001739
RECORD_TITLE: Phenoxyacetic acid; 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 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-60b44595fb61c23d6b2f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.200 188119.0 57
  65.000 301980.5 91
  66.900 9901.0 3
  74.900 39604.0 12
  92.200 39604.0 12
  93.000 3311884.5 999
//

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