MassBank Record: KO008988

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L-Glutathione (oxidized form); LC-ESI-IT; MS3; m/z: 613/355; [M+H]+

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

ACCESSION: KO008988
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-IT; MS3; m/z: 613/355; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO008986

CH$NAME: Glutathione Disulfide
CH$NAME: GSSG
CH$NAME: Oxiglutatione
CH$NAME: Oxidized glutathione
CH$NAME: L-Glutathione (oxidized form)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H32N6O12S2
CH$EXACT_MASS: 612.1519600000000309591996483504772186279296875
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 3427

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 613/355
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-08gr-0791000000-790fe0e51d5cc0fd42aa
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  107.9 26.83 37
  111.0 6.25 9
  112.1 56.00 78
  113.0 27.98 39
  114.1 2.33 3
  116.1 1.42 2
  117.0 5.42 8
  117.9 1.17 2
  125.2 5.92 8
  127.0 10.34 14
  129.1 8.67 12
  130.0 374.57 523
  131.0 163.31 228
  131.9 13.08 18
  135.9 6.50 9
  141.0 6.25 9
  142.0 13.25 19
  143.0 102.91 144
  143.9 17.92 25
  145.0 34.83 49
  147.0 7.91 11
  148.8 24.91 35
  153.9 4.83 7
  155.1 9.41 13
  160.0 9.75 14
  162.0 13.92 19
  177.0 251.53 351
  179.0 92.08 129
  184.1 16.99 24
  188.9 4.08 6
  192.9 8.75 12
  201.1 10.42 15
  204.9 6.08 8
  206.9 10.41 15
  209.0 355.81 497
  210.1 4.58 6
  211.0 715.01 999
  217.0 32.92 46
  233.9 6.50 9
  235.0 292.71 409
  244.9 3.42 5
  252.0 1.33 2
  262.0 78.16 109
  279.9 28.67 40
  292.0 7.33 10
  298.0 67.65 95
  302.0 9.01 13
  318.9 33.00 46
  320.0 10.66 15
  326.0 4.00 6
  337.1 113.17 158
  338.1 7.58 11
  355.0 81.83 114
  391.1 13.16 18
  561.0 12.67 18
  565.7 3.25 5
  566.4 1.75 2
  598.6 1.00 1
  599.8 14.33 20
  601.3 3.67 5
  651.9 5.16 7
//