MassBank Record: FIO00655



 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00655
RECORD_TITLE: 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-4_01_803.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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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-0900000000-6174efed2f3c5b33ff73 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 99.006900 909.000000 43 104.049800 420.000000 20 106.065100 381.000000 18 108.045200 452.000000 21 110.059900 8930.000000 424 111.063100 451.000000 21 116.049400 307.000000 15 120.044300 1636.000000 78 132.044500 776.000000 37 133.051400 276.000000 13 134.059900 5208.000000 247 135.058400 636.000000 30 136.039400 9935.000000 472 137.042900 782.000000 37 138.054900 959.000000 46 144.044900 1008.000000 48 145.028200 862.000000 41 148.039400 1789.000000 85 149.022600 544.000000 26 152.070500 4278.000000 203 153.073100 322.000000 15 160.039700 1535.000000 73 161.047100 778.000000 37 162.055100 21024.000000 999 163.058200 2229.000000 106 164.060300 253.000000 12 166.050200 734.000000 35 172.040000 396.000000 19 177.066500 326.000000 15 178.049900 304.000000 14 190.049800 6404.000000 304 191.052900 655.000000 31 //