ACCESSION: MSBNK-Fiocruz-FIO00658
RECORD_TITLE: Xanthurenic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_1-5_01_681.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 10 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$SPLASH: splash10-0a4i-0090000000-a452a2d0f7828b298bb2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  160.039100 2926.000000 28
  178.049500 2941.000000 28
  188.033900 6970.000000 67
  206.044500 104418.000000 999
  207.047700 11203.000000 107
  208.049800 1215.000000 12
//