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MassBank Record: MSBNK-NAIST-KNA00585

L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z:306.08; NEG

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

ACCESSION: MSBNK-NAIST-KNA00585
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z:306.08; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Glutathione disulfide
CH$NAME: GSSG
CH$NAME: Oxiglutatione
CH$NAME: Oxidized glutathione
CH$NAME: L-Glutathione (oxidized form)
CH$COMPOUND_CLASS: Natural Product
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$LINK: KEGG C00127
CH$LINK: NIKKAJI J415.688I
CH$LINK: PUBCHEM 3427
CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: COMPTOX DTXSID5048972

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.898653 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 254.126831
MS$FOCUSED_ION: PRECURSOR_M/Z 306.08

PK$SPLASH: splash10-0uki-0290000000-04456f914411a2ecbe4f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  99.108154 48.331562 2
  116.084885 54.997307 3
  128.138458 2129.093750 107
  129.997650 12.081884 1
  135.181808 23.136147 1
  143.119141 2364.943359 119
  145.178619 80.592644 4
  146.171326 187.367615 9
  153.181549 31.513212 2
  160.029449 2241.266846 113
  161.137177 12.748023 1
  162.119308 13.271531 1
  166.211349 26.425938 1
  167.160507 197.410873 10
  169.089157 47.329346 2
  170.087936 61.131664 3
  171.071823 298.176971 15
  175.149597 14.963428 1
  177.058517 1899.054077 95
  179.099869 2542.839111 128
  185.158020 251.178284 13
  187.330200 13.307392 1
  192.153198 28.173069 1
  197.256577 322.136627 16
  210.173218 1287.148438 65
  213.206726 397.217621 20
  226.293060 23.031166 1
  228.256287 185.595963 9
  231.178101 224.685455 11
  236.241486 168.088348 8
  242.250549 320.675934 16
  244.327667 16.931511 1
  254.126831 19874.001953 999
  272.043976 18141.927734 912
  272.890381 12.932011 1
  286.497131 21.855759 1
  287.981873 12237.501953 615
  288.594788 34.278999 2
//

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