ACCESSION: MSBNK-Metabolon-MT000117
RECORD_TITLE: Leucine; LC-ESI-IT; MS2; m/z: 132.2; [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$NAME: Leucine
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: CAS 61-90-5
CH$LINK: HMDB HMDB00687
CH$LINK: KEGG C00123
CH$LINK: INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00859050

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$FOCUSED_ION: PRECURSOR_M/Z 132.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-9000000000-18fba445b980b0e31f7e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
86.0 100.0 999
87.0 10.0 100
//