MassBank Record: MT000106

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DL-3-Phenyllactic acid; LC-ESI-IT; MS2; m/z: 165.1; [M-H]-

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

ACCESSION: MT000106
RECORD_TITLE: DL-3-Phenyllactic acid; LC-ESI-IT; MS2; m/z: 165.1; [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$NAME: DL-3-Phenyllactic acid
CH$NAME: Phenyllactate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.0629900000000134241417981684207916259765625
CH$SMILES: OC(=O)C(O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
CH$LINK: CAS 828-01-3
CH$LINK: COMPTOX DTXSID30862436
CH$LINK: HMDB HMDB00779
CH$LINK: INCHIKEY VOXXWSYKYCBWHO-UHFFFAOYSA-N
CH$LINK: KEGG C05607

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$FOCUSED_ION: PRECURSOR_M/Z 165.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0002-0900000000-8940947cbb9a8e6253ee
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  73.2 0.9 9
  103.2 0.3 3
  119.2 1.3 13
  147.1 100.0 999
  148.1 4.7 47
  165.2 0.5 5
//