MassBank Record: MSBNK-RIKEN_NPDepo-NGA01808
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
//