ACCESSION: MSBNK-RIKEN_ReSpect-PT209730
RECORD_TITLE: 2-Hydroxy-3-(4-hydroxyphenyl)propanoate, 4-Hydroxyphenyllactate, DL-p-Hydroxyphenyllactic acid, p-Hydroxyphenyllactate, 3-(4-Hydroxyphenyl)-2-hydroxypropanoic acid, HPLA, 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Hydroxy-3-(4-hydroxyphenyl)propanoate
CH$NAME: 4-Hydroxyphenyllactate
CH$NAME: DL-p-Hydroxyphenyllactic acid
CH$NAME: p-Hydroxyphenyllactate
CH$NAME: 3-(4-Hydroxyphenyl)-2-hydroxypropanoic acid
CH$NAME: HPLA
CH$NAME: 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Other CLASS3 BAIB
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.175
CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
CH$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$LINK: CAS 306-23-0
CH$LINK: INCHIKEY JVGVDSSUAVXRDY-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 181.05011

PK$SPLASH: splash10-01qi-0900000000-640a5a477752571a1443
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.994 58.64 159
  119.0507 179.3 486
  134.037 80.54 218
  135.0452 277.6 753
  163.0398 305.4 828
  180.8585 33.67 91
  181.0501 368.3 999
//