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MassBank Record: MSBNK-RIKEN_ReSpect-PT210360

Uromaline, DL-mandelate, DL-alpha-Hydroxyphenylacetic acid, Paramandelic acid, 2-hydroxy-2-phenylacetic acid, DL-mandelic acid, DL-alpha-Hydroxybenzeneacetic acid, Phenylglycollic acid, Almond acid, Amygdalinic acid, DL-alpha-Oxybenzeneacetic acid, alpha-Hydroxy-alpha-toluic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT210360
RECORD_TITLE: Uromaline, DL-mandelate, DL-alpha-Hydroxyphenylacetic acid, Paramandelic acid, 2-hydroxy-2-phenylacetic acid, DL-mandelic acid, DL-alpha-Hydroxybenzeneacetic acid, Phenylglycollic acid, Almond acid, Amygdalinic acid, DL-alpha-Oxybenzeneacetic acid, alpha-Hydroxy-alpha-toluic 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$NAME: Uromaline
CH$NAME: DL-mandelate
CH$NAME: DL-alpha-Hydroxyphenylacetic acid
CH$NAME: Paramandelic acid
CH$NAME: 2-hydroxy-2-phenylacetic acid
CH$NAME: DL-mandelic acid
CH$NAME: DL-alpha-Hydroxybenzeneacetic acid
CH$NAME: Phenylglycollic acid
CH$NAME: Almond acid
CH$NAME: Amygdalinic acid
CH$NAME: DL-alpha-Oxybenzeneacetic acid
CH$NAME: alpha-Hydroxy-alpha-toluic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Mandelic acid
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.149
CH$SMILES: C1=CC=C(C=C1)C(C(=O)O)O
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: INCHIKEY IWYDHOAUDWTVEP-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 151.03954

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
//

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