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
//