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MassBank Record: NGA01806

Oxiglutathione; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

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

ACCESSION: NGA01806
RECORD_TITLE: Oxiglutathione; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0001309000-bfe7e06e2d9369108513
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  354.2 0.44 0
  354.3 1.48 1
  354.4 3.36 3
  354.5 5.73 5
  354.6 8.17 8
  354.7 10.98 10
  354.8 14.2 14
  354.9 17.17 17
  355.0 19.73 19
  355.1 21.82 21
  355.2 21.57 21
  355.3 16.77 16
  355.4 8.87 8
  355.5 2.17 2
  483.2 0.48 0
  483.3 1.36 1
  483.4 3.94 3
  483.5 8.05 8
  483.6 12.43 12
  483.7 16.55 16
  483.8 21.63 21
  483.9 28.8 28
  484.0 37.37 37
  484.1 44.47 44
  484.2 45.56 45
  484.3 37.14 37
  484.4 21.41 21
  484.5 6.39 6
  484.6 0.32 0
  594.5 1.27 1
  594.6 2.49 2
  594.7 3.66 3
  594.8 4.23 4
  594.9 4.67 4
  595.0 5.9 5
  595.1 7.41 7
  595.2 7.38 7
  595.3 5.09 5
  595.4 2.06 2
  612.1 0.12 0
  612.2 1.38 1
  612.3 5.61 5
  612.4 15.54 15
  612.5 29.4 29
  612.6 43.63 43
  612.7 55.92 55
  612.8 67.11 67
  612.9 78.17 78
  613.0 87.73 87
  613.1 94.99 94
  613.2 100.0 99
  613.3 97.66 97
  613.4 79.07 78
  613.5 45.39 45
  613.6 12.75 12
  613.7 0.0 0
//

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