ACCESSION: MSBNK-Metabolon-MT000065
RECORD_TITLE: DL-3-(4-Hydroxyphenyl)lactic acid; LC-ESI-IT; MS2; m/z: 181.1; [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$NAME: DL-3-(4-Hydroxyphenyl)lactic acid
CH$NAME: 3-(4-hydroxyphenyl)lactate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.05791
CH$SMILES: OC(=O)C(O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
CH$LINK: CAS 6482-98-0
CH$LINK: HMDB HMDB00755
CH$LINK: KEGG C03672
CH$LINK: INCHIKEY JVGVDSSUAVXRDY-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 181.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0900000000-45b5f23bae1a9641fb0b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.2 0.8 8
  93.2 0.2 2
  119.2 1.0 10
  135.1 10.8 108
  136.2 0.4 4
  137.2 0.2 2
  163.1 100.0 999
  164.1 5.2 52
  181.1 1.4 14
  182.2 0.1 1
//