ACCESSION: MSBNK-Metabolon-MT000078
RECORD_TITLE: gamma-Glutamylvaline; LC-ESI-IT; MS2; m/z: 247.2; [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$NAME: gamma-Glutamylvaline
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C₁₀H₁₈N₂O₅
CH$EXACT_MASS: 246.12157
CH$SMILES: OC(=O)C([H])(N)CCC(=O)NC([H])(C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1
CH$LINK: CAS 2746-34-1
CH$LINK: INCHIKEY AQAKHZVPOOGUCK-XPUUQOCRSA-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$FOCUSED_ION: PRECURSOR_M/Z 247.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-014i-0940000000-6be6bef20a30afd8f8a7
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  72.2 7.6 76
  73.3 0.6 6
  84.2 0.1 1
  85.2 0.3 3
  118.1 100.0 999
  119.2 1.8 18
  130.1 1.8 18
  148.1 1.5 15
  176.1 0.1 1
  184.1 7.2 72
  185.2 0.4 4
  201.1 1.2 12
  202.1 0.1 1
  211.1 0.5 5
  229.1 9.1 91
  230.1 40.5 405
  231.1 1.3 13
//