ACCESSION: MSBNK-RIKEN-PR100839
RECORD_TITLE: DL-3-(4-Hydroxyphenyl)lactic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-p-Hydroxyphenyllactic acid
CH$NAME: HPLA
CH$NAME: 4-Hydroxyphenyllactate
CH$NAME: 3-(4-Hydroxyphenyl)-2-hydroxypropanoic acid
CH$NAME: p-Hydroxyphenyllactate
CH$NAME: 2-Hydroxy-3-(4-hydroxyphenyl)propanoate
CH$NAME: DL-3-(4-Hydroxyphenyl)lactic acid
CH$COMPOUND_CLASS: Carboxylic acids
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$LINK: CAS 306-23-0
CH$LINK: CHEMSPIDER 9010
CH$LINK: KEGG C03672
CH$LINK: PUBCHEM CID:9378
CH$LINK: INCHIKEY JVGVDSSUAVXRDY-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

PK$SPLASH: splash10-01qi-0900000000-640a5a477752571a1443
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.9940 58.64 159
  119.0507 179.3 486
  134.0370 80.54 218
  135.0452 277.6 753
  163.0398 305.4 828
  180.8585 33.67 91
  181.0501 368.3 999
//