ACCESSION: MSBNK-RIKEN-PR100746
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: S-Lactoylglutathione
CH$NAME: S-Pyruvoylglutathione
CH$NAME: S-Pyruvylglutathione
CH$COMPOUND_CLASS: Peptide
CH$FORMULA: C₁₃H₂₁N₃O₈S
CH$EXACT_MASS: 379.10494
CH$SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CSC(=O)[C@@H](C)O
CH$IUPAC: InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1
CH$LINK: CAS 25138-66-3
CH$LINK: CHEMSPIDER 389032
CH$LINK: KEGG C03451
CH$LINK: KNAPSACK C00019550
CH$LINK: PUBCHEM CID:440018
CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 378.09713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-1935000000-5775999bbe10e3b4c9db
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  74.0255 32.49 164
  89.0253 28.46 144
  99.0555 50.51 256
  125.0360 52.2 264
  127.0506 29.63 150
  128.0354 145.5 736
  143.0453 122.5 620
  146.0461 59.59 302
  160.0063 37.23 188
  171.0399 34.68 176
  179.0459 31.18 158
  210.0900 26.57 134
  215.0667 38.42 194
  249.0559 39.6 200
  254.0795 42.39 215
  272.0885 72.14 365
  306.0764 79.52 402
  344.1118 32.08 162
  378.0971 197.4 999
//