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MassBank Record: MT000014

Kynurenine; LC-ESI-IT; MS2; m/z: 209.1; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000014
RECORD_TITLE: Kynurenine; LC-ESI-IT; MS2; m/z: 209.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Kynurenine
CH$COMPOUND_CLASS: Natural Product
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$LINK: CAS 2922-83-0
CH$LINK: HMDB HMDB00183
CH$LINK: KEGG C00328
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 209.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0006-0900000000-18c5c7fabe5faeb6acfe
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  94.2 1.7 17
  136.2 1.0 10
  163.1 2.6 26
  164.2 0.1 1
  174.2 0.1 1
  191.0 0.5 5
  192.1 100.0 999
  193.1 0.2 2
//

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