MassBank Record: KO009029

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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)

ACCESSION: KO009029
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-IT; MS4; m/z: 380/233/169; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$EXACT_MASS: 379.10493999999999914507498033344745635986328125
CH$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: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N
CH$LINK: KEGG C03451
CH$LINK: NIKKAJI J410.799C
CH$LINK: PUBCHEM 6272

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
//