ACCESSION: MSBNK-Keio_Univ-KO001735
RECORD_TITLE: Phenoxyacetic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-2900000000-8b8c5b741f385415e1bb
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  45.100 34653.5 1
  59.000 3623766.0 151
  89.100 133663.5 6
  93.100 4465351.0 186
  104.600 24752.5 1
  106.400 34653.5 1
  107.200 1118813.0 47
  133.200 34653.5 1
  136.300 297030.0 12
  151.200 23945568.5 999
//