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MassBank Record: PT206830

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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