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MassBank Record: PS099104

Cysteine Sulfate Thioester, L-Cysteine-S-sulfate, cysteine-S-sulfonate, Cys(SO3H), S-Sulphocysteine, Cysteine-S-Sulfonic Acid, (R)-2-Amino-3-(sulfothio)propanoic Acid, S-Sulfo-L-cysteine, Cysteinyl-S-sulfonic acid, cysteinyl-S-sulfonate, S-Sulfocysteine; LC-ESI-QQ; MS2

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

ACCESSION: PS099104
RECORD_TITLE: Cysteine Sulfate Thioester, L-Cysteine-S-sulfate, cysteine-S-sulfonate, Cys(SO3H), S-Sulphocysteine, Cysteine-S-Sulfonic Acid, (R)-2-Amino-3-(sulfothio)propanoic Acid, S-Sulfo-L-cysteine, Cysteinyl-S-sulfonic acid, cysteinyl-S-sulfonate, S-Sulfocysteine; 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, C2196.
COMMENT: PRIMe compound in-house ID N0049
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$NAME: Cysteine Sulfate Thioester
CH$NAME: L-Cysteine-S-sulfate
CH$NAME: cysteine-S-sulfonate
CH$NAME: Cys(SO3H)
CH$NAME: S-Sulphocysteine
CH$NAME: Cysteine-S-Sulfonic Acid
CH$NAME: (R)-2-Amino-3-(sulfothio)propanoic Acid
CH$NAME: S-Sulfo-L-cysteine
CH$NAME: Cysteinyl-S-sulfonic acid
CH$NAME: cysteinyl-S-sulfonate
CH$NAME: S-Sulfocysteine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C3H7NO5S2
CH$EXACT_MASS: 201.221
CH$SMILES: C(C(C(=O)O)N)SS(=O)(=O)O
CH$IUPAC: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
CH$LINK: CAS 1637-71-4
CH$LINK: KEGG C05824
CH$LINK: PUBCHEM CID:115015
CH$LINK: INCHIKEY NOKPBJYHPHHWAN-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 202.15

PK$SPLASH: splash10-00di-9100000000-6f2d399380567fc28ea5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  48.0 4796.0 72
  55.0 3521.0 53
  73.0 28769.0 430
  74.0 66779.0 999
  87.0 3736.0 56
  119.0 7105.0 106
  120.0 14999.0 224
//

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