ACCESSION: MSBNK-Keio_Univ-KO001291
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 378
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-05dj-0769000000-125dd04c3309557ca71d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  116.900 69307.0 378
  127.300 29703.0 162
  131.600 54455.5 297
  140.600 19802.0 108
  145.700 19802.0 108
  159.800 54455.5 297
  185.300 34653.5 189
  198.800 54455.5 297
  208.900 9901.0 54
  214.900 44554.5 243
  221.800 19802.0 108
  245.500 14851.5 81
  249.200 54455.5 297
  253.900 34653.5 189
  272.500 94059.5 513
  296.600 19802.0 108
  306.100 118812.0 648
  317.900 44554.5 243
  344.200 79208.0 432
  378.300 183168.5 999
//