MassBank Record: KO009001

Home Search Record Index Data Privacy Imprint


3-Hydroxy-DL-kynurenine; LC-ESI-IT; MS3; m/z: 225/208; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: KO009001
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-IT; MS3; m/z: 225/208; [M+H]+
DATE: 2011.12.05 (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: [MS2] KO009000

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 MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 225/208 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-03xr-0900000000-55f3e8f0320e4fca80e1 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 65.2 9.22 2 71.2 5.22 1 79.2 4.78 1 82.0 14.11 2 88.2 12.55 2 92.1 33.89 6 93.0 40.33 7 99.1 119.00 20 109.4 12.67 2 110.1 3342.70 551 111.1 19.89 3 111.9 5.11 1 114.0 9.00 1 120.0 349.55 58 134.1 46.00 8 136.0 1.00 1 137.0 6.78 1 138.0 75.89 13 144.9 14.44 2 147.0 3.22 1 148.0 23.33 4 149.0 12.55 2 152.0 195.33 32 161.1 62.22 10 162.0 5242.88 864 162.9 11.89 2 164.1 1.44 1 165.0 4.22 1 166.0 6060.74 999 166.8 1.00 1 171.1 1.00 1 172.0 38.22 6 173.4 2.00 1 179.3 12.55 2 180.0 2446.29 403 181.1 2.11 1 183.6 3.33 1 187.1 6.89 1 190.0 1814.75 299 208.0 96.11 16 209.0 6.78 1 214.1 5.33 1 226.7 2.78 1 227.5 1.89 1 278.9 1.00 1 //