MassBank Record: MSJ00056



 S-4-(2-oxo-butyl)glutathione; LC-ESI-QQ; MS2; Positive; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00056
RECORD_TITLE: S-4-(2-oxo-butyl)glutathione; LC-ESI-QQ; MS2; Positive; [M+H]+
DATE: 2017.07.13 (2016.12.12)
AUTHORS: Horiyama SMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Hatai MMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Takahashi YMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Date SMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Masujima TMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Honda CMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Ichikawa AMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Yoshikawa NMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Nakamura KMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Kunitomo MMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Takayama MMukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University., Mukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University.
LICENSE: CC BY
COPYRIGHT: Horiyama S, Hatai M, Takahashi Y, Date S, Masujima T, Honda C, Ichikawa A, Yoshikawa N, Nakamura K, Kunitomo M, Takayama M, Mukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University.
PUBLICATION: Chem. Pharm. Bull., 64(6), 585-593 (2016), DOI: 10.1248/cpb.c15-00986.

CH$NAME: S-4-(2-oxo-butyl)glutathione CH$COMPOUND_CLASS: Natural Product; glutathione CH$FORMULA: C14H23N3O7S CH$EXACT_MASS: 377.12567 CH$SMILES: CC(=O)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N CH$IUPAC: InChI=1S/C14H23N3O7S/c1-8(18)4-5-25-7-10(13(22)16-6-12(20)21)17-11(19)3-2-9(15)14(23)24/h9-10H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t9-,10-/m0/s1 CH$LINK: INCHIKEY YQMNCLHLUZGQDA-UWVGGRQHSA-N CH$LINK: PUBCHEM CID:134782263
AC$INSTRUMENT: Quattro Premier, Micromass. Alliance HT 2795,Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME C18(ODS), Cosmosil 5C18-AR-II,4.6 x 150 mm, 4.4 microm AC$CHROMATOGRAPHY: FLOW_GRADIENT A: 0.05%HCOOH, B: CH3OH, linear gradient 5% B - 40% B - 95% B - 5% B AC$CHROMATOGRAPHY: RETENTION_TIME 16.15 min
MS$FOCUSED_ION: PRECURSOR_M/Z 378.13294 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0059-0189000000-25fb34c192d3502a7288 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 129.6 13 13 130 13 13 145.9 37 37 146.1 39 39 161.6 24 24 161.9 30 30 178.6 16 16 178.8 28 28 179.1 26 26 231.1 757 757 232.1 19 19 249.1 331 331 303.1 97 97 360 11 11 360.2 10 10 378.1 999 999 //

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