MassBank Record: RP029412



 DL-4-Hydroxyphenyllactic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //