MassBank Record: KO003301



 S-Lactoylglutathione; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003301
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 380 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-003r-9300000000-c6405af72f8eaaf2cb11 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 76.000 143564.5 999 84.200 123762.5 861 86.800 19802.0 138 105.700 9901.0 69 109.400 14851.5 103 116.400 29703.0 207 130.200 44554.5 310 148.800 14851.5 103 162.200 9901.0 69 //

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