MassBank Record: KO002929

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L-Glutathione (oxidized form); LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002929
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G008

CH$NAME: Oxidized glutathione
CH$NAME: Oxiglutatione
CH$NAME: Glutathione disulfide
CH$NAME: GSSG
CH$NAME: L-Glutathione (oxidized form)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H32N6O12S2
CH$EXACT_MASS: 612.15196
CH$SMILES: OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)NC(=O)CC[C@H](N)C(O)=O
CH$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)/t9-,10-,11-,12-/m0/s1
CH$LINK: CAS 27025-41-8
CH$LINK: CHEBI 17858
CH$LINK: CHEMPDB GDS
CH$LINK: COMPTOX DTXSID5048972
CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: KEGG C00127
CH$LINK: NIKKAJI J415.688I
CH$LINK: PUBCHEM SID:3427

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 613
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000109000-65d563bcfc551b4a7abd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  226.1 24752.5 11.0
  244.1 44554.5 19.0
  355.4 14851.5 6.0
  369.9 34653.5 15.0
  443.3 34653.5 15.0
  451.2 84158.5 36.0
  475.3 24752.5 11.0
  483.9 24752.5 11.0
  495.4 99010.0 43.0
  508.6 34653.5 15.0
  553.1 14851.5 6.0
  613.5 2321780.0 999.0
  636.9 14851.5 6.0
  812.4 9901.0 4.0
//