MassBank Record: PR100746

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S-Lactoylglutathione; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PR100746
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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 CH3CN(0.1%HCOOH)/ 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 //