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MassBank Record: NGA01807

Oxiglutathione; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: NGA01807
RECORD_TITLE: Oxiglutathione; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0pc0-0009716000-d7925ac7bb3f1dcb73e7
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  230.4 1.45 1
  230.5 3.09 3
  230.6 5.51 5
  230.7 8.1 8
  230.8 9.98 9
  230.9 10.41 10
  231.0 9.23 9
  231.1 6.98 6
  231.2 4.55 4
  354.3 2.5 2
  354.4 4.46 4
  354.5 10.05 10
  354.6 24.55 24
  354.7 49.65 49
  354.8 77.31 77
  354.9 95.51 95
  355.0 100.0 99
  355.1 93.85 93
  355.2 78.06 77
  355.3 52.3 52
  355.4 23.6 23
  355.5 3.64 3
  465.8 1.58 1
  465.9 3.48 3
  466.0 5.26 5
  466.1 5.49 5
  466.2 3.93 3
  483.2 1.93 1
  483.3 4.47 4
  483.4 8.11 8
  483.5 12.29 12
  483.6 18.28 18
  483.7 28.73 28
  483.8 44.87 44
  483.9 61.88 61
  484.0 71.86 71
  484.1 71.64 71
  484.2 63.57 63
  484.3 49.44 49
  484.4 30.54 30
  484.5 12.2 12
  484.6 0.53 0
  537.5 1.66 1
  537.6 3.86 3
  537.7 7.81 7
  537.8 12.02 12
  537.9 13.5 13
  538.0 10.78 10
  538.1 5.83 5
  538.2 1.94 1
  594.4 2.49 2
  594.5 4.65 4
  594.6 6.97 6
  594.7 8.05 8
  594.8 6.83 6
  612.2 1.34 1
  612.3 3.32 3
  612.4 6.61 6
  612.5 11.28 11
  612.6 18.22 18
  612.7 28.68 28
  612.8 41.99 41
  612.9 54.54 54
  613.0 62.32 62
  613.1 63.56 63
  613.2 58.24 58
  613.3 46.57 46
  613.4 30.23 30
  613.5 13.87 13
  613.6 3.14 3
//

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