MassBank Record: MSBNK-Keio_Univ-KO003270
ACCESSION: MSBNK-Keio_Univ-KO003270
RECORD_TITLE: Kynurenine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID K004
CH$NAME: Kynurenine
CH$NAME: 3-Anthraniloyl-L-alanine
CH$NAME: L-Kynurenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N2O3
CH$EXACT_MASS: 208.08479
CH$SMILES: OC(=O)[C@@H](N)CC(=O)c(c1)c(N)ccc1
CH$IUPAC: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
CH$LINK: CAS
343-65-7
CH$LINK: CHEBI
16946
CH$LINK: KEGG
C00328
CH$LINK: NIKKAJI
J5.688J
CH$LINK: PUBCHEM
SID:3622
CH$LINK: INCHIKEY
YGPSJZOEDVAXAB-QMMMGPOBSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00r7-7900000000-4f3a2d7ad57bfa7eeb24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
43.000 49505.0 44
58.200 34653.5 31
64.700 54455.5 48
68.800 94059.5 83
71.000 118812.0 105
72.000 282178.5 250
73.500 54455.5 48
73.900 430693.5 381
77.000 153465.5 136
83.900 69307.0 61
84.400 118812.0 105
91.200 584159.0 517
91.900 272277.5 241
94.200 722773.0 640
96.900 19802.0 18
99.200 232673.5 206
100.100 74257.5 66
103.800 158416.0 140
105.000 24752.5 22
105.300 9901.0 9
112.100 217822.0 193
114.800 54455.5 48
116.600 19802.0 18
117.100 198020.0 175
118.200 1128714.0 999
120.100 727723.5 644
128.200 163366.5 145
131.700 247525.0 219
136.400 34653.5 31
137.900 14851.5 13
146.100 846535.5 749
//