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MassBank Record: KO009002

3-Hydroxy-DL-kynurenine; LC-ESI-IT; MS4; m/z: 225/208/190; [M+H]+

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

ACCESSION: KO009002
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-IT; MS4; m/z: 225/208/190; [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 H050
COMMENT: [MS3] KO009001

CH$NAME: 3-Hydroxykynurenine
CH$NAME: 3-Hydroxy-DL-kynurenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N2O4
CH$EXACT_MASS: 224.07971
CH$SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1
CH$IUPAC: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
CH$LINK: CAS 2147-61-7
CH$LINK: CHEBI 1547
CH$LINK: KEGG C02794
CH$LINK: NIKKAJI J257.323G
CH$LINK: PUBCHEM 5745
CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N

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 0.60/0.60/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 225/208/190
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-006x-0900000000-6393e30c9fa764800712
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  120.9 2.90 54
  162.1 11.53 216
  172.0 51.29 962
  190.1 53.28 999
//

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