ACCESSION: MSBNK-Keio_Univ-KO009027
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-IT; MS4; m/z: 380/233/215; [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 0.75/0.65/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 380/233/215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0900000000-27dd22eb5411430de1f7
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  80.0 9.20 4
  81.1 71.28 30
  85.2 1.10 1
  87.1 7.90 3
  97.0 10.20 4
  102.2 1.70 1
  112.0 65.00 28
  113.1 10.29 4
  114.0 210.40 90
  116.0 9.10 4
  125.0 87.69 37
  126.9 8.50 4
  129.9 6.10 3
  139.1 1.10 1
  140.0 211.19 90
  141.1 24.60 10
  143.0 16.60 7
  151.0 28.90 12
  153.0 25.79 11
  154.9 5.30 2
  156.9 1.40 1
  158.0 47.40 20
  158.9 3.20 1
  162.0 12.20 5
  168.2 3.50 1
  169.0 2345.70 999
  170.0 8.60 4
  176.0 2.40 1
  187.0 420.78 179
  187.9 2.50 1
  197.0 65.28 28
  215.0 116.39 50
  215.9 63.10 27
  390.0 1.10 1
  390.9 12.90 5
//