ACCESSION: MSBNK-Fiocruz-FIO00657
RECORD_TITLE: 3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_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_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$SPLASH: splash10-08gr-0900000000-58d42e67f4b580dc6221
PK$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
//