ACCESSION: MSBNK-RIKEN-PR100874
RECORD_TITLE: DL-Mandelic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: DL-Mandelic acid
CH$NAME: DL-mandelate
CH$NAME: DL-alpha-Hydroxyphenylacetic acid
CH$NAME: DL-alpha-Hydroxybenzeneacetic acid
CH$NAME: DL-alpha-Oxybenzeneacetic acid
CH$NAME: Phenylglycollic acid
CH$NAME: alpha-Hydroxy-alpha-toluic acid
CH$NAME: Almond acid
CH$NAME: Amygdalinic acid
CH$NAME: Paramandelic acid
CH$NAME: Uromaline
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)C(O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
CH$LINK: CAS 90-64-2
CH$LINK: CHEMSPIDER 1253
CH$LINK: KEGG C01984
CH$LINK: PUBCHEM CID:1292
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023234

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$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 151.03954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-d0a1f5da31cedf6fd7bd
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  107.0502 35.64 419
  148.9006 2.908 34
  151.0395 84.95 999
//