MassBank Record: MSBNK-Fiocruz-FIO00656
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
//