MassBank Record: MSJ00056

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S-4-(2-oxo-butyl)glutathione; LC-ESI-QQ; MS2; Positive; [M+H]+
Mass Spectrum
Chemical Structure
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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 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.
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 //