ACCESSION: MSBNK-Keio_Univ-KO003298
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001j-3693000000-a466eff4cff41d7086c7
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.800 14851.5 29
  82.400 123762.5 245
  91.400 14851.5 29
  99.300 188119.0 372
  129.700 34653.5 69
  134.100 54455.5 108
  148.000 133663.5 264
  149.300 118812.0 235
  161.900 14851.5 29
  168.000 44554.5 88
  176.300 89109.0 176
  179.000 69307.0 137
  197.900 14851.5 29
  198.900 29703.0 59
  213.400 39604.0 78
  217.100 39604.0 78
  233.200 504951.0 999
  245.300 64356.5 127
  246.200 14851.5 29
  247.300 39604.0 78
  251.500 44554.5 88
  265.600 29703.0 59
  285.100 14851.5 29
  345.200 24752.5 49
  348.600 84158.5 167
  380.700 188119.0 372
//