MassBank Record: FIO00657



 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00657
RECORD_TITLE: 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-4_01_805.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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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: splash10-08gr-0900000000-58d42e67f4b580dc6221 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 80.048000 193.000000 63 89.037800 448.000000 146 92.049300 909.000000 296 93.033000 199.000000 65 99.008100 283.000000 92 103.017500 123.000000 40 104.049500 583.000000 190 105.044400 264.000000 86 106.065400 666.000000 217 107.049300 873.000000 284 108.044400 1811.000000 590 109.049200 234.000000 76 110.059600 1720.000000 560 111.061500 138.000000 45 116.049700 1902.000000 619 117.033900 733.000000 239 118.039500 194.000000 63 120.043800 538.000000 175 121.040300 165.000000 54 132.044800 341.000000 111 133.052100 1484.000000 483 134.059900 2190.000000 713 135.063900 225.000000 73 136.039100 2996.000000 975 137.041700 175.000000 57 144.054800 752.000000 245 145.029000 195.000000 63 146.033000 111.000000 36 148.039400 616.000000 201 149.023000 139.000000 45 162.054800 3069.000000 999 163.058500 292.000000 95 //