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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)

ACCESSION: MT000039
RECORD_TITLE: Isoleucine; LC-ESI-IT; MS2; m/z: 132.1; [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$NAME: Isoleucine
CH$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
//

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