MassBank Record: MSBNK-RIKEN_ReSpect-PS027403
ACCESSION: MSBNK-RIKEN_ReSpect-PS027403
RECORD_TITLE: L-Glutathione (reduced form), gamma-Glu-Cys-Gly, GSH, gamma-L-Glutamyl-L-cysteinyl-glycine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, G4251.
COMMENT: PRIMe compound in-house ID 274
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: L-Glutathione (reduced form)
CH$NAME: gamma-Glu-Cys-Gly
CH$NAME: GSH
CH$NAME: gamma-L-Glutamyl-L-cysteinyl-glycine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C10H17N3O6S
CH$EXACT_MASS: 307.326
CH$SMILES: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
CH$IUPAC: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)
CH$LINK: CAS
70-18-8
CH$LINK: KEGG
C00051
CH$LINK: PUBCHEM
CID:124886
CH$LINK: INCHIKEY
RWSXRVCMGQZWBV-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 307.35
PK$SPLASH: splash10-001i-9610000000-34bf75ebd234567021fe
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
75.0 3192.0 55
76.0 13560.0 232
83.0 16990.0 291
84.0 58376.0 999
129.0 8598.0 147
130.0 23280.0 398
131.0 7958.0 136
162.0 1830.0 31
176.0 4220.0 72
177.0 15539.0 266
178.0 3586.0 61
179.0 6551.0 112
211.0 2075.0 36
230.0 3191.0 55
231.0 9977.0 171
235.0 2575.0 44
257.0 2166.0 37
308.0 2454.0 42
//