ACCESSION: MSBNK-RIKEN_NPDepo-NGA01808
RECORD_TITLE: Oxiglutathione; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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$SPLASH: splash10-0a4i-0497100000-8f39ea7a39e715b32b2f
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  129.3 1.3 1
  129.4 1.84 1
  129.5 4.62 4
  129.6 10.22 10
  129.7 16.43 16
  129.8 19.5 19
  129.9 17.31 17
  130.0 11.24 11
  130.1 4.99 4
  130.4 2.79 2
  130.5 4.3 4
  130.6 5.21 5
  130.7 5.31 5
  130.8 4.56 4
  130.9 3.26 3
  176.1 1.29 1
  176.2 2.26 2
  176.3 3.63 3
  176.4 5.03 5
  176.5 5.64 5
  176.6 5.24 5
  176.7 5.69 5
  176.8 9.88 9
  176.9 17.92 17
  177.0 25.25 25
  177.1 26.3 26
  177.2 20.08 20
  177.3 10.85 10
  177.4 3.66 3
  178.7 1.08 1
  178.8 2.13 2
  178.9 3.67 3
  179.0 5.48 5
  179.1 7.2 7
  179.2 8.02 8
  179.3 7.0 6
  179.4 4.37 4
  179.5 1.72 1
  198.5 1.02 1
  198.6 2.24 2
  198.7 5.16 5
  198.8 8.91 8
  198.9 10.85 10
  199.0 9.18 9
  199.1 5.13 5
  199.2 1.69 1
  208.2 0.97 0
  208.3 2.04 2
  208.4 3.93 3
  208.5 6.45 6
  208.6 8.98 8
  208.7 11.08 11
  208.8 12.47 12
  208.9 12.95 12
  209.0 12.42 12
  209.1 10.83 10
  209.2 8.14 8
  209.3 4.89 4
  209.4 1.88 1
  210.3 1.02 1
  210.4 2.05 2
  210.5 3.94 3
  210.6 6.66 6
  210.7 9.49 9
  210.8 10.92 10
  210.9 9.71 9
  211.0 6.46 6
  211.1 3.34 3
  230.0 1.21 1
  230.1 2.43 2
  230.2 4.31 4
  230.3 6.32 6
  230.4 8.22 8
  230.5 11.54 11
  230.6 19.01 18
  230.7 31.03 30
  230.8 43.47 43
  230.9 51.23 51
  231.0 52.41 52
  231.1 47.33 47
  231.2 36.23 36
  231.3 21.1 21
  231.4 7.35 7
  231.5 0.92 0
  234.3 1.62 1
  234.4 2.6 2
  234.5 4.6 4
  234.6 8.23 8
  234.7 12.73 12
  234.8 15.47 15
  234.9 14.79 14
  235.0 12.38 12
  235.1 10.96 10
  235.2 10.38 10
  235.3 8.41 8
  235.4 4.74 4
  235.5 1.51 1
  287.4 1.22 1
  287.5 2.79 2
  287.6 5.97 5
  287.7 10.66 10
  287.8 15.36 15
  287.9 17.93 17
  288.0 17.57 17
  288.1 15.14 15
  288.2 11.65 11
  288.3 7.6 7
  288.4 3.71 3
  354.1 1.34 1
  354.2 2.69 2
  354.3 4.89 4
  354.4 8.06 8
  354.5 14.2 14
  354.6 26.66 26
  354.7 44.7 44
  354.8 60.72 60
  354.9 69.69 69
  355.0 78.29 78
  355.1 92.59 92
  355.2 100.0 99
  355.3 81.52 81
  355.4 41.39 41
  355.5 6.26 6
  355.6 0.0 0
  408.3 0.6 0
  408.4 1.81 1
  408.5 4.63 4
  408.6 8.08 8
  408.7 9.91 9
  408.8 9.33 9
  408.9 8.21 8
  409.0 8.29 8
  409.1 8.59 8
  409.2 7.18 7
  409.3 4.25 4
  409.4 1.71 1
  465.1 1.76 1
  465.2 3.4 3
  465.3 5.23 5
  465.4 5.95 5
  465.5 4.81 4
  465.6 2.66 2
  483.9 1.44 1
  484.0 2.36 2
  484.1 4.44 4
  484.2 7.48 7
  484.3 9.7 9
  484.4 9.08 9
  484.5 5.75 5
  484.6 2.12 2
//