MassBank Record: FIO00662



 Xanthurenic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00662
RECORD_TITLE: Xanthurenic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (2014.10.02)
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA13_Xanthurenic-aci_pos_50eV_1-5_01_685.txt

CH$NAME: Xanthurenic acid CH$COMPOUND_CLASS: Natural Product; Amino acid metabolites 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: CHEBI 71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B CH$LINK: PUBCHEM 5485 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-001i-0900000000-92354e41c8fe06cea725 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 77.038000 360.000000 10 104.049200 6920.000000 198 105.034200 4579.000000 131 114.033600 1143.000000 33 130.029100 1337.000000 38 132.044200 34886.000000 999 133.047300 3075.000000 88 160.038100 405.000000 12 178.049600 494.000000 14 //