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MassBank Record: PR100326

gamma-Glu-Cys; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: PR100326
RECORD_TITLE: gamma-Glu-Cys; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: gamma-Glu-Cys
CH$NAME: L-gamma-Glutamyl-L-cysteine
CH$NAME: Des-Gly-glutathione Reduced Form
CH$NAME: 5-L-Glutamyl-L-cysteine
CH$NAME: L-gamma-Glutamylcysteine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C8H14N2O5S
CH$EXACT_MASS: 250.06234
CH$SMILES: SC[C@@H](C(O)=O)NC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
CH$LINK: CAS 636-58-8
CH$LINK: CHEMSPIDER 110467
CH$LINK: KEGG C00669
CH$LINK: KNAPSACK C00007507
CH$LINK: PUBCHEM CID:123938
CH$LINK: INCHIKEY RITKHVBHSGLULN-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID90212978

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 251.07014
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9510000000-5f29ca903abe05256c83
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  74.0229 7.429 90
  84.0455 82.42 999
  85.0449 6.891 84
  120.0135 6.746 82
  122.0290 9.162 111
  130.0507 19.48 236
  151.9860 9.318 113
  186.0245 9.09 110
  188.0435 4.171 51
  241.0334 10.08 122
  251.0701 4.29 52
//

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