ACCESSION: MSBNK-RIKEN_ReSpect-PS102005
RECORD_TITLE: Kynurenate, Kynurenic acid, 4-Hydroxyquinaldic acid, 4-Hydroxyquinoline-2-carboxylic acid, Kynurensaeure, 4-Hydroxyquinaldinic acid, Quinurenic 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, K3375.
COMMENT: PRIMe compound in-house ID N0078
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$NAME: Kynurenate
CH$NAME: Kynurenic acid
CH$NAME: 4-Hydroxyquinaldic acid
CH$NAME: 4-Hydroxyquinoline-2-carboxylic acid
CH$NAME: Kynurensaeure
CH$NAME: 4-Hydroxyquinaldinic acid
CH$NAME: Quinurenic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Kynurenic acid
CH$FORMULA: C₁₀H₇NO₃
CH$EXACT_MASS: 189.17
CH$SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
CH$IUPAC: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
CH$LINK: CAS 492-27-3
CH$LINK: KEGG C01717
CH$LINK: PUBCHEM CID:3845
CH$LINK: INCHIKEY HCZHHEIFKROPDY-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 190.17

PK$SPLASH: splash10-00ko-3900000000-62d7519a0023cee52909
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  87.0 1962.0 37
  88.0 16813.0 313
  89.0 53637.0 999
  114.0 2356.0 44
  115.0 15935.0 297
  116.0 43181.0 804
  139.0 1651.0 31
  141.0 5109.0 95
  142.0 8648.0 161
  143.0 33593.0 626
  144.0 53418.0 995
  145.0 4856.0 90
  190.0 2996.0 56
//