MassBank Record: FIO00654



 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00654
RECORD_TITLE: 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-4_01_802.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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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: splash10-03di-0900000000-945cdfbc97d6522c828b PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 99.007800 781.000000 36 110.060000 9135.000000 424 111.063200 627.000000 29 120.044800 1115.000000 52 134.060100 1493.000000 69 136.039500 6663.000000 309 138.055500 1159.000000 54 148.039900 458.000000 21 152.070700 11658.000000 541 153.074500 1081.000000 50 160.039500 1182.000000 55 162.055200 21539.000000 999 163.058500 2071.000000 96 166.050300 5941.000000 276 167.053700 513.000000 24 172.038800 411.000000 19 179.081600 945.000000 44 180.065700 1497.000000 69 190.049700 11592.000000 538 191.052900 955.000000 44 206.044400 863.000000 40 208.060200 6392.000000 296 209.064100 730.000000 34 //