ACCESSION: MSBNK-Metabolon-MT000128
RECORD_TITLE: gamma-Glutamylglutamine; LC-ESI-IT; MS2; m/z: 276.1; [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$NAME: gamma-Glutamylglutamine
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C₁₀H₁₇N₃O₆
CH$EXACT_MASS: 275.11174
CH$SMILES: NC(=O)CCC([H])(C(O)=O)NC(=O)CCC([H])(N)C(O)=O
CH$IUPAC: InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1
CH$LINK: CAS 10148-81-9
CH$LINK: INCHIKEY JBFYFLXEJFQWMU-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID30163415

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$FOCUSED_ION: PRECURSOR_M/Z 276.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0002-0900000000-aa0c06e268e954c25179
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  84.1 1.7 17
  101.1 1.1 11
  102.2 0.2 2
  130.1 36.2 362
  131.1 0.4 4
  147.1 100.0 999
  148.1 0.8 8
  160.7 0.1 1
  213.1 0.9 9
  218.6 0.4 4
  240.0 0.2 2
  241.1 0.9 9
  258.1 0.5 5
  259.1 2.7 27
//