MassBank Record: FIO00653



 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00653
RECORD_TITLE: 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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] CBA12_3-OH-kynurenine_pos_10eV_1-4_01_801.txt

CH$NAME: 3-Hydroxykynurenine CH$COMPOUND_CLASS: Natural Product; Amino acid metabolites CH$FORMULA: C10H12N2O4 CH$EXACT_MASS: 224.07971 CH$SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1 CH$IUPAC: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) CH$LINK: CAS 2147-61-7 CH$LINK: CHEBI 1547 CH$LINK: CHEMSPIDER 87 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G CH$LINK: PUBCHEM 5745 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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: splash10-0a4i-0290000000-d2bd378bf8533b10b692 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 110.059700 6331.000000 107 111.064400 661.000000 11 136.039300 747.000000 13 152.070600 7348.000000 124 153.074400 866.000000 15 162.054800 3445.000000 58 166.050000 2853.000000 48 179.081300 3798.000000 64 180.066000 809.000000 14 190.049800 1623.000000 27 206.044100 3440.000000 58 207.075600 1004.000000 17 208.060300 59304.000000 999 209.063400 6338.000000 107 210.065100 886.000000 15 223.071100 2133.000000 36 225.086800 19545.000000 329 226.089800 2150.000000 36 //