MassBank Record: MT000039



 Isoleucine; LC-ESI-IT; MS2; m/z: 132.1; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000039
RECORD_TITLE: Isoleucine; LC-ESI-IT; MS2; m/z: 132.1; [M+H]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Isoleucine CH$COMPOUND_CLASS: Natural Product; Amino acids CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.09463 CH$SMILES: CCC(C)C(N)C(O)=O CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: HMDB HMDB00172 CH$LINK: KEGG C00407 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 132.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-000i-9000000000-e3563316bf8abf9b350e PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 86.0 100.0 999 87.1 0.3 3 89.1 0.1 1 //