ACCESSION: MSBNK-Keio_Univ-KO009025
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-IT; MS3; m/z: 380/251; [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: [MS2] KO009024

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 380/251
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0290000000-ea4aa8b047223542e856
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  76.1 44.77 4
  84.2 6.61 1
  113.9 5.85 1
  130.0 63.00 5
  142.0 1.38 1
  142.9 1.15 1
  148.0 337.54 27
  148.9 1.54 1
  169.1 37.54 3
  175.1 25.31 2
  176.0 2470.58 201
  176.9 2.08 1
  178.9 6.92 1
  188.0 6.08 1
  189.0 1.77 1
  205.0 9.54 1
  215.1 20.92 2
  233.0 12295.27 999
  234.1 21.69 2
  251.0 48.08 4
  345.3 5.46 1
  349.1 3.23 1
  391.1 13.85 1
  392.0 15.85 1
//