MassBank Record: KO009019

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Kynurenine; LC-ESI-IT; MS4; m/z: 209/192/164; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: KO009019
RECORD_TITLE: Kynurenine; LC-ESI-IT; MS4; m/z: 209/192/164; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID K004
COMMENT: [MS3] KO009017

CH$NAME: L-Kynurenine
CH$NAME: Kynurenine
CH$NAME: 3-Anthraniloyl-L-alanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N2O3
CH$EXACT_MASS: 208.0847899999999981446308083832263946533203125
CH$SMILES: OC(=O)[C@@H](N)CC(=O)c(c1)c(N)ccc1
CH$IUPAC: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
CH$LINK: CAS 343-65-7
CH$LINK: CHEBI 16946
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N
CH$LINK: KEGG C00328
CH$LINK: NIKKAJI J5.688J
CH$LINK: PUBCHEM 3622

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 209/192/164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-2441a358973abdb063da
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  94.0 4.00 2
  118.1 35.19 18
  121.0 4.40 2
  122.0 11.60 6
  136.1 2007.33 999
  137.1 61.98 31
  146.0 917.43 457
  147.1 48.18 24
  164.0 52.89 26
  165.1 5.70 3
//