ACCESSION: MSBNK-Metabolon-MT000107
RECORD_TITLE: Glycine, 5-oxo-L-prolyl-; LC-ESI-IT; MS2; m/z: 185.1; [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$NAME: Glycine, 5-oxo-L-prolyl-
CH$NAME: Pyroglutamylglycine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₀N₂O₄
CH$EXACT_MASS: 186.06406
CH$SMILES: OC(=O)CNC(=O)C([H])(C1)NC(=O)C1
CH$IUPAC: InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1
CH$LINK: CAS 29227-88-1
CH$LINK: INCHIKEY HLPLTUJPJMFPMP-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID70951838

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 185.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0006-0900000000-fcb5fb3e2104dc49c6b9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  82.2 0.2 2
  84.2 0.2 2
  85.2 0.2 2
  110.2 0.2 2
  112.2 1.0 10
  113.2 2.7 27
  123.3 0.1 1
  128.2 0.2 2
  141.1 100.0 999
  142.1 2.4 24
  167.1 0.8 8
  185.1 0.9 9
//