ACCESSION: MSBNK-Fiocruz-FIO00656
RECORD_TITLE: 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CBA12_3-OH-kynurenine_pos_40eV_1-4_01_804.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 40 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$SPLASH: splash10-03di-0900000000-f90e47da2c521113bf51
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  92.049400 755.000000 58
  99.007500 609.000000 47
  104.050300 1199.000000 93
  106.065300 819.000000 63
  107.048400 643.000000 50
  108.044300 2348.000000 182
  109.050200 341.000000 26
  110.059900 6317.000000 489
  111.063700 575.000000 44
  116.049300 1605.000000 124
  117.033100 848.000000 66
  120.044700 1557.000000 120
  122.059500 289.000000 22
  132.044100 920.000000 71
  133.051600 1178.000000 91
  134.059700 6110.000000 473
  135.061800 481.000000 37
  136.039200 9145.000000 708
  137.042200 594.000000 46
  144.044300 1555.000000 120
  145.027800 956.000000 74
  148.038400 1190.000000 92
  149.023000 548.000000 42
  152.070500 567.000000 44
  160.039300 493.000000 38
  161.047400 483.000000 37
  162.055000 12910.000000 999
  163.058400 1098.000000 85
  177.066800 303.000000 23
  190.049500 823.000000 64
//