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$EXACT_MASS: 379.10494
CH$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: 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 6.699999809265137 6.0
  95.0 16.809999465942383 16.0
  97.1 3.799999952316284 4.0
  111.0 26.600000381469727 25.0
  112.0 9.609999656677246 9.0
  123.0 183.97999572753906 171.0
  125.0 516.1099853515625 479.0
  140.0 8.899999618530273 8.0
  141.0 5.199999809265137 5.0
  151.0 1076.800048828125 999.0
  169.0 115.9000015258789 108.0
  170.0 5.199999809265137 5.0
  389.4 5.699999809265137 5.0
  391.0 53.869998931884766 50.0
  391.9 2.5 2.0
  394.2 15.40999984741211 14.0
//