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MassBank Record: KO003300

S-Lactoylglutathione; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003300
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-003s-8900000000-15e831c7f610fbcdf31c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.700 19802.0 91
  57.200 69307.0 318
  76.100 217822.0 999
  84.100 108911.0 500
  111.400 39604.0 182
  114.400 19802.0 91
  116.300 19802.0 91
  130.200 89109.0 409
  134.800 24752.5 114
  141.800 29703.0 136
  143.000 24752.5 114
  148.100 79208.0 363
  148.900 69307.0 318
  162.000 29703.0 136
  233.300 29703.0 136
  245.100 14851.5 68
//

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