ACCESSION: MSBNK-BGC_Munich-RP029412
RECORD_TITLE: DL-4-Hydroxyphenyllactic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 294

CH$NAME: DL-4-Hydroxyphenyllactic acid
CH$NAME: 2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.0579
CH$SMILES: CC(c1ccc(cc1)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
CH$LINK: CAS 23508-35-2
CH$LINK: PUBCHEM CID:22056978
CH$LINK: INCHIKEY HXIPUYVSSGKLFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10807549

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.354 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00di-8900000000-7fd83548a2dda55812e1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.9937 6238 999
  74.0016 168 26
  107.0508 48 7
  119.0514 1142 182
  120.0552 54 8
  134.0371 88 14
  135.0449 1414 226
  136.049 126 20
  163.0398 2844 455
  164.0427 112 17
  181.05 848 135
//