MassBank Record: MSBNK-Keio_Univ-KO003268
ACCESSION: MSBNK-Keio_Univ-KO003268
RECORD_TITLE: Kynurenine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0007-3900000000-a66f45aff81960af7575
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
68.900 163366.5 59
72.200 227723.0 83
73.900 331683.5 121
75.100 59406.0 22
80.800 19802.0 7
84.800 39604.0 14
88.100 118812.0 43
88.300 49505.0 18
90.900 24752.5 9
92.300 19802.0 7
94.100 2747527.5 999
99.000 663367.0 241
100.000 945545.5 344
102.200 69307.0 25
105.000 49505.0 18
108.800 34653.5 13
112.000 94059.5 34
113.100 44554.5 16
114.400 168317.0 61
116.400 39604.0 14
118.000 128713.0 47
118.300 148515.0 54
120.100 777228.5 283
120.800 49505.0 18
122.500 24752.5 9
123.200 163366.5 59
128.900 193069.5 70
131.300 34653.5 13
132.400 39604.0 14
133.200 9901.0 4
135.900 1490100.5 542
137.800 19802.0 7
145.000 69307.0 25
146.200 1935645.5 704
150.200 871288.0 317
157.100 44554.5 16
163.200 242574.5 88
164.100 306931.0 112
174.300 925743.5 337
177.200 39604.0 14
188.300 64356.5 23
192.500 1787130.5 650
209.200 247525.0 90
//