MassBank Record: MSBNK-Keio_Univ-KO003271
ACCESSION: MSBNK-Keio_Univ-KO003271
RECORD_TITLE: Kynurenine; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9400000000-d5d45364462a730de436
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
69.100 49505.0 67
71.000 34653.5 47
72.000 74257.5 100
72.400 94059.5 127
74.100 183168.5 246
77.100 331683.5 446
83.300 19802.0 27
84.200 74257.5 100
91.300 742575.0 999
91.900 227723.0 306
94.100 257426.0 346
99.000 54455.5 73
101.000 44554.5 60
104.100 54455.5 73
112.500 39604.0 53
116.900 168317.0 226
118.000 193069.5 260
120.200 207921.0 280
127.900 79208.0 107
132.000 99010.0 133
146.100 158416.0 213
//