ACCESSION: MSBNK-Keio_Univ-KO008986
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-IT; MS2; m/z: 613; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G008

CH$NAME: Oxidized glutathione
CH$NAME: GSSG
CH$NAME: Glutathione disulfide
CH$NAME: Oxiglutatione
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 3427
CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: COMPTOX DTXSID5048972

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 613
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a59-0019811000-b24651cf6fc55de750b8
PK$ANNOTATION: m/z struct. num formula mass
  355.0 1 1 C10H19N4O6S2 355.0746
  483.9 1 1 C15H26N5O9S2 484.11719
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  177.0 29.93 6
  179.0 12.67 2
  181.1 38.13 7
  185.0 8.87 2
  189.0 2.13 1
  191.1 1.53 1
  192.9 1.73 1
  199.1 56.86 11
  202.0 3.60 1
  203.0 1.33 1
  204.9 5.07 1
  208.1 1.00 1
  208.9 106.19 21
  210.9 173.31 34
  212.9 0.93 1
  217.0 29.13 6
  217.9 9.40 2
  231.0 113.72 22
  233.9 4.73 1
  234.9 35.33 7
  238.1 3.53 1
  239.0 14.40 3
  241.1 3.40 1
  243.0 2.93 1
  244.0 1.40 1
  244.8 5.40 1
  246.0 1.20 1
  246.9 3.13 1
  252.0 3.60 1
  256.1 14.33 3
  257.0 14.60 3
  262.0 30.13 6
  264.9 2.67 1
  273.9 5.13 1
  277.0 1.53 1
  279.9 17.13 3
  286.2 5.80 1
  288.1 107.19 21
  293.0 2.00 1
  298.1 53.86 11
  322.0 33.40 7
  337.0 52.06 10
  337.8 16.00 3
  339.1 3.93 1
  340.0 1.67 1
  346.1 2.87 1
  353.8 7.00 1
  355.0 5085.72 999
  357.0 3.07 1
  357.9 3.33 1
  358.7 1.40 1
  361.3 1.87 1
  364.0 7.73 2
  365.1 6.53 1
  366.9 4.00 1
  369.0 9.60 2
  370.6 3.27 1
  390.1 3.33 1
  390.9 26.66 5
  394.0 1.73 1
  396.2 1.60 1
  406.9 2.47 1
  409.0 159.91 31
  421.0 18.93 4
  422.1 2.20 1
  423.3 6.47 1
  424.1 4.87 1
  433.9 9.06 2
  436.1 2.60 1
  437.0 2.73 1
  440.0 2.13 1
  446.9 6.07 1
  448.0 15.80 3
  449.2 0.93 1
  451.1 1.60 1
  463.1 36.00 7
  464.2 18.06 4
  465.1 1.40 1
  465.9 436.48 86
  467.3 5.20 1
  469.4 6.00 1
  472.9 2.53 1
  476.8 1.00 1
  478.2 1.40 1
  481.2 5.07 1
  482.0 8.20 2
  483.0 120.98 24
  483.9 3873.43 761
  485.0 17.73 3
  487.9 2.40 1
  489.0 13.86 3
  493.0 3.60 1
  494.2 3.80 1
  496.9 7.60 1
  501.1 3.27 1
  509.9 1.53 1
  514.9 13.00 3
  519.6 4.60 1
  533.1 2.87 1
  537.8 50.66 10
  548.0 0.87 1
  549.0 3.87 1
  551.1 2.20 1
  553.0 9.53 2
  553.6 1.00 1
  555.0 7.33 1
  559.8 8.47 2
  561.2 3.60 1
  566.0 3.67 1
  575.8 3.73 1
  577.0 10.60 2
  578.0 4.93 1
  579.1 2.07 1
  580.9 4.53 1
  585.0 6.07 1
  593.0 23.20 5
  593.8 12.53 2
  594.8 530.48 104
  596.9 13.80 3
  599.7 4.07 1
  600.8 6.87 1
  604.8 3.00 1
  605.9 23.86 5
  607.0 15.73 3
  608.1 30.73 6
  608.9 64.92 13
  609.8 24.13 5
  610.9 98.12 19
  611.9 15.40 3
  613.0 228.51 45
  617.1 126.19 25
  617.9 30.73 6
  619.0 45.13 9
  623.3 6.73 1
  632.5 1.60 1
  637.9 1.60 1
  638.7 0.87 1
  645.8 6.07 1
  646.6 1.67 1
//