ACCESSION: MSBNK-Keio_Univ-KO003299
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L016

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 SID:6272
CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 380
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0032-1930000000-18d451bef69e367a6364
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.100 89109.0 295
  76.100 79208.0 262
  100.800 34653.5 115
  111.500 14851.5 49
  116.900 19802.0 66
  128.800 14851.5 49
  129.800 69307.0 229
  134.500 89109.0 295
  148.000 301980.5 999
  148.900 103960.5 344
  161.000 24752.5 82
  170.000 29703.0 98
  176.400 69307.0 229
  196.700 29703.0 98
  214.800 39604.0 131
  233.100 247525.0 819
  245.600 29703.0 98
  291.200 24752.5 82
//