MassBank Record: MSBNK-Keio_Univ-KO002932
ACCESSION: MSBNK-Keio_Univ-KO002932
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-QQ; MS2; CE:40 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: KEGG
C00127
CH$LINK: NIKKAJI
J415.688I
CH$LINK: PUBCHEM
SID:3427
CH$LINK: INCHIKEY
YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: COMPTOX
DTXSID5048972
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 613
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05d0-0493000000-93bd088394049a484b9d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
130.000 19802.0 83
152.100 49505.0 208
174.000 49505.0 208
177.300 198020.0 833
209.500 9901.0 42
223.300 29703.0 125
231.000 237624.0 999
235.100 128713.0 541
266.400 39604.0 167
270.500 113861.5 479
283.300 24752.5 104
288.000 39604.0 167
322.000 24752.5 104
355.400 198020.0 833
356.200 19802.0 83
//