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MassBank Record: MSBNK-RIKEN_ReSpect-PS103601

Uromaline, DL-mandelate, DL-alpha-Hydroxyphenylacetic acid, Paramandelic 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-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS103601
RECORD_TITLE: Uromaline, DL-mandelate, DL-alpha-Hydroxyphenylacetic acid, Paramandelic 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-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, M2625.
COMMENT: PRIMe compound in-house ID N0094
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Uromaline
CH$NAME: DL-mandelate
CH$NAME: DL-alpha-Hydroxyphenylacetic acid
CH$NAME: Paramandelic 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: KEGG C01984
CH$LINK: PUBCHEM CID:1292
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 152.16

PK$SPLASH: splash10-03di-1900000000-de15a856063ba8ac2897
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  90.0 17547.0 221
  110.0 13284.0 167
  111.0 79251.0 999
//

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