MassBank Record: MSBNK-MSSJ-MSJ00056
ACCESSION: MSBNK-MSSJ-MSJ00056
RECORD_TITLE: S-4-(2-oxo-butyl)glutathione; LC-ESI-QQ; MS2; Positive; [M+H]+
DATE: 2017.07.13 (Created 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 micrometer
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
//