MassBank Record: KO009082



 Xanthurenic acid; LC-ESI-IT; MS2; m/z: 206; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009082
RECORD_TITLE: Xanthurenic acid; LC-ESI-IT; MS2; m/z: 206; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID X004

CH$NAME: Xanthurenate CH$NAME: Xanthurenic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H7NO4 CH$EXACT_MASS: 205.03751 CH$SMILES: OC(=O)c(c1)nc(c(O)2)c(ccc2)c(O)1 CH$IUPAC: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) CH$LINK: CAS 59-00-7 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B CH$LINK: PUBCHEM 5485 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.30
MS$FOCUSED_ION: PRECURSOR_M/Z 206 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-004i-0910000000-78b96ed0d7aa84c982e4 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 87.3 7.56 8 95.0 1.06 1 96.0 8.75 9 99.2 0.62 1 104.1 1.87 2 110.1 7.56 8 115.9 1.81 2 118.1 3.31 3 119.1 2.44 2 121.1 11.13 11 123.1 3.19 3 132.0 24.23 25 135.2 1.75 2 136.0 15.06 15 145.1 2.50 3 146.0 4.56 5 147.1 7.05 7 149.0 12.93 13 150.0 3.12 3 161.9 7.56 8 163.1 2.31 2 163.9 10.69 11 165.2 3.43 4 173.2 9.50 10 178.0 976.65 999 179.0 1.38 1 186.9 2.56 3 188.1 12.44 13 189.0 10.06 10 190.8 1.63 2 206.0 156.74 160 211.0 3.00 3 222.9 2.94 3 224.9 6.38 7 //