ACCESSION: MSBNK-Fiocruz-FIO00662
RECORD_TITLE: Xanthurenic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 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$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90207728

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

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
//