ACCESSION: MSBNK-NAIST-KNA00521
RECORD_TITLE: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z:307.08; 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$NAME: Glutathione
CH$NAME: 5-L-Glutamyl-L-cysteinylglycine
CH$NAME: N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine
CH$NAME: gamma-L-Glutamyl-L-cysteinyl-glycine
CH$NAME: GSH
CH$NAME: Reduced glutathione
CH$NAME: L-Glutathione (reduced form)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₇N₃O₆S
CH$EXACT_MASS: 307.08381
CH$SMILES: OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
CH$LINK: CAS 70-18-8
CH$LINK: CHEBI 16856
CH$LINK: KEGG C00051
CH$LINK: KNAPSACK C00001518
CH$LINK: NIKKAJI J10.686K
CH$LINK: PUBCHEM 3353
CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID6023101

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 8.901210 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 255.092987
MS$FOCUSED_ION: PRECURSOR_M/Z 307.08

PK$SPLASH: splash10-05g0-0190000000-cccd0b65aefdd67fa671
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  125.744980 8.931309 4
  126.964508 4.432662 2
  128.052338 212.867401 96
  129.065903 115.227654 52
  143.062500 133.717484 60
  144.058365 138.892822 63
  144.887985 6.446283 3
  145.986572 26.555229 12
  160.042572 119.517128 54
  160.981400 173.692596 79
  167.023895 6.447663 3
  168.164948 12.952465 6
  171.113388 26.150478 12
  177.094879 148.825974 67
  178.061081 113.335327 51
  179.111725 90.305695 41
  180.136841 183.193405 83
  184.293610 8.235977 4
  185.093628 26.924440 12
  186.048370 19.278252 9
  193.064499 4.183106 2
  197.279907 14.088480 6
  210.147308 45.566017 21
  211.068451 132.068771 60
  214.120087 22.445919 10
  229.253876 13.340114 6
  232.098999 22.719482 10
  237.134583 6.446308 3
  242.127228 6.443979 3
  243.198730 12.235716 6
  254.078888 338.056519 153
  255.092987 2209.308838 999
  261.167969 5.890395 3
  263.027802 6.443808 3
  272.138977 443.453461 201
  273.152283 2137.840088 967
  288.000092 185.131775 84
  289.000427 1610.602905 728
//