MassBank Record: KO009082

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Xanthurenic acid; LC-ESI-IT; MS2; m/z: 206; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO009082
RECORD_TITLE: Xanthurenic acid; LC-ESI-IT; MS2; m/z: 206; [M+H]+
DATE: 2011.05.10 (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 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 CH$LINK: COMPTOX DTXSID90207728
AC$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 //