ACCESSION: MSBNK-Keio_Univ-KO009028
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-IT; MS4; m/z: 380/233/187; [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: 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 0.75/0.55/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 380/233/187
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a73-0900000000-ed92fccab255d70b32b5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.2 17.88 92
  84.1 5.90 30
  88.1 10.59 55
  102.1 17.70 91
  112.0 38.27 197
  113.9 1.10 6
  116.0 118.64 611
  129.9 151.76 781
  131.0 17.49 90
  141.1 2.89 15
  143.0 194.02 999
  144.0 5.20 27
  157.9 152.44 785
  159.0 105.31 542
  169.0 11.69 60
  170.1 5.80 30
  187.0 160.92 829
  187.9 13.90 72
  390.2 21.90 113
  391.1 3.60 19
//