ACCESSION: MSBNK-Metabolon-MT000056
RECORD_TITLE: Phenylacetic acid; LC-ESI-IT; MS2; m/z: 135.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Phenylacetic acid
CH$NAME: phenylacetate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₈O₂
CH$EXACT_MASS: 136.05243
CH$SMILES: OC(=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
CH$LINK: CAS 103-82-2
CH$LINK: HMDB HMDB00209
CH$LINK: KEGG C07086
CH$LINK: INCHIKEY WLJVXDMOQOGPHL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021656

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 135.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0006-9000000000-6ca33b098558bf13801c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  91.1 100.0 999
  91.9 0.2 2
  135.2 0.3 3
//