MassBank Record: MT000048

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gamma-Glutamylthreonine; LC-ESI-IT; MS2; m/z: 249.1; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000048
RECORD_TITLE: gamma-Glutamylthreonine; LC-ESI-IT; MS2; m/z: 249.1; [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$NAME: gamma-Glutamylthreonine
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C9H16N2O6
CH$EXACT_MASS: 248.10084000000000514774001203477382659912109375
CH$SMILES: OC(=O)C(N)CCC(=O)NC(C(C)O)C(O)=O
CH$IUPAC: InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1
CH$LINK: CAS 5652-48-2
CH$LINK: INCHIKEY GWNXFCYUJXASDX-ZDLURKLDSA-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$FOCUSED_ION: PRECURSOR_M/Z 249.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-001i-0590000000-b4f1ceaa0166b21afc02
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  74.2 2.4 24
  84.2 0.3 3
  85.2 0.4 4
  102.1 10.6 106
  114.6 0.1 1
  117.5 0.1 1
  118.2 0.3 3
  120.1 45.9 459
  121.1 0.1 1
  123.1 0.7 7
  127.1 0.2 2
  130.1 0.3 3
  133.2 0.3 3
  135.2 0.1 1
  136.1 0.4 4
  137.1 0.3 3
  144.0 0.2 2
  148.2 0.2 2
  160.1 0.5 5
  161.2 2.4 24
  162.1 0.1 1
  173.0 0.1 1
  175.1 0.3 3
  176.1 2.3 23
  177.1 0.1 1
  178.1 0.1 1
  179.1 0.5 5
  185.1 0.2 2
  186.1 0.7 7
  189.0 0.2 2
  190.1 0.3 3
  191.2 0.1 1
  192.1 0.1 1
  193.2 0.3 3
  202.0 0.3 3
  203.0 1.1 11
  204.0 0.6 6
  205.0 1.1 11
  206.1 0.3 3
  213.0 0.4 4
  216.0 0.3 3
  217.0 0.3 3
  217.9 0.1 1
  219.3 0.1 1
  220.4 0.1 1
  221.2 0.5 5
  222.3 0.1 1
  223.0 0.4 4
  231.1 100.0 999
  232.1 4.2 42
  239.0 0.1 1
  249.0 0.7 7
  267.0 0.6 6
  268.1 0.2 2
//