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MassBank Record: PS057302

3-Hydroxyanthranilate, 3-Oxyanthranilic acid, 3-Hydroxyanthranilic acid, 2-Amino-3-hydroxybenzoic acid, 3-Ohaa; LC-ESI-QQ; MS2

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

ACCESSION: PS057302
RECORD_TITLE: 3-Hydroxyanthranilate, 3-Oxyanthranilic acid, 3-Hydroxyanthranilic acid, 2-Amino-3-hydroxybenzoic acid, 3-Ohaa; 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(Aldrich), H9391(148776).
COMMENT: PRIMe compound in-house ID T0081
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$NAME: 3-Hydroxyanthranilate
CH$NAME: 3-Oxyanthranilic acid
CH$NAME: 3-Hydroxyanthranilic acid
CH$NAME: 2-Amino-3-hydroxybenzoic acid
CH$NAME: 3-Ohaa
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Anthranilic acid
CH$FORMULA: C7H7NO3
CH$EXACT_MASS: 153.137
CH$SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
CH$IUPAC: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
CH$LINK: CAS 548-93-6
CH$LINK: KEGG C00632
CH$LINK: PUBCHEM CID:86
CH$LINK: INCHIKEY WJXSWCUQABXPFS-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 154.14

PK$SPLASH: splash10-000i-0900000000-b4cd6d542fd55e48fbfd
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  108.0 34389.0 54
  135.0 156339.0 247
  136.0 632660.0 999
  154.0 27214.0 43
//

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