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MassBank Record: NGA01805

Oxiglutathione; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: NGA01805
RECORD_TITLE: Oxiglutathione; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Formula(Parent): C20H32N6O12S2
COMMENT: Bottle Name:Glutathione (oxidized form)
COMMENT: PRIME Parent Name:Glutathione Disulfide
COMMENT: PRIME in-house No.:0235
COMMENT: SubCategory_DNP: Peptides, Oligopeptides

CH$NAME: GSSG
CH$NAME: Glutathiol
CH$NAME: Glutathione (oxidized form)
CH$NAME: Oxigluthione
CH$NAME: Oxidized glutathione
CH$NAME: (gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly)(Disulfide bridge: 2a-2b)
CH$NAME: Oxiglutathione
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C20H32N6O12S2
CH$EXACT_MASS: 612.639
CH$SMILES: NC(CCC(O)=NC(CSSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O)C(O)=NCC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
CH$LINK: CAS 27025-41-8
CH$LINK: CHEMSPIDER 58835
CH$LINK: INCHIKEY YPZRWBKMTBYPTK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:975

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000109000-7844201a8575d55ca523
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  483.6 1.24 1
  483.7 2.4 2
  483.8 5.45 5
  483.9 9.56 9
  484.0 13.0 12
  484.1 14.34 14
  484.2 13.1 13
  484.3 9.82 9
  484.4 5.77 5
  484.5 2.72 2
  612.1 0.45 0
  612.2 1.53 1
  612.3 4.05 4
  612.4 8.46 8
  612.5 14.75 14
  612.6 22.76 22
  612.7 32.8 32
  612.8 45.81 45
  612.9 62.52 62
  613.0 81.24 81
  613.1 96.18 96
  613.2 100.0 99
  613.3 89.13 89
  613.4 66.07 66
  613.5 37.9 37
  613.6 13.44 13
  613.7 0.33 0
//

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