MassBank Record: KO009029



 S-Lactoylglutathione; LC-ESI-IT; MS4; m/z: 380/233/169; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009029
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-IT; MS4; m/z: 380/233/169; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L016
COMMENT: [MS3] KO009026

CH$NAME: S-Lactoylglutathione CH$NAME: (R)-S-Lactoylglutathione CH$COMPOUND_CLASS: N/A CH$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$LINK: CHEBI 15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C CH$LINK: PUBCHEM 6272 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS4 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.55/0.50
MS$FOCUSED_ION: PRECURSOR_M/Z 380/233/169 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0udi-0900000000-9b0e694c6ad999feb4a9 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 54.2 6.70 6 95.0 16.81 16 97.1 3.80 4 111.0 26.60 25 112.0 9.61 9 123.0 183.98 171 125.0 516.11 479 140.0 8.90 8 141.0 5.20 5 151.0 1076.80 999 169.0 115.90 108 170.0 5.20 5 389.4 5.70 5 391.0 53.87 50 391.9 2.50 2 394.2 15.41 14 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)