MassBank Record: MSBNK-RIKEN_ReSpect-PT206830
ACCESSION: MSBNK-RIKEN_ReSpect-PT206830
RECORD_TITLE: S-Pyruvoylglutathione, (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid, S-Lactoylglutathione, S-Pyruvylglutathione; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: S-Pyruvoylglutathione
CH$NAME: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CH$NAME: S-Lactoylglutathione
CH$NAME: S-Pyruvylglutathione
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C13H21N3O8S
CH$EXACT_MASS: 379.389
CH$SMILES: CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
CH$IUPAC: InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)
CH$LINK: CAS
25138-66-3
CH$LINK: INCHIKEY
VDYDCVUWILIYQF-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 378.09713
PK$SPLASH: splash10-004i-1935000000-5775999bbe10e3b4c9db
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
74.0255 32.49 164
89.0253 28.46 144
99.0555 50.51 256
125.036 52.2 264
127.0506 29.63 150
128.0354 145.5 736
143.0453 122.5 620
146.0461 59.59 302
160.0063 37.23 188
171.0399 34.68 176
179.0459 31.18 158
210.09 26.57 134
215.0667 38.42 194
249.0559 39.6 200
254.0795 42.39 215
272.0885 72.14 365
306.0764 79.52 402
344.1118 32.08 162
378.0971 197.4 999
//
system version 2.2.6-SNAPSHOT