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MassBank Record: PS027003

L-Dicysteine, Cys, (R,R)-3,3'-Dithiobis(2-aminopropionicacid), beta.,.beta'-Dithiodialanine, L-alpha-Diamino-beta-dithiolactic acid, L-Cystine; LC-ESI-QQ; MS2

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

ACCESSION: PS027003
RECORD_TITLE: L-Dicysteine, Cys, (R,R)-3,3'-Dithiobis(2-aminopropionicacid), beta.,.beta'-Dithiodialanine, L-alpha-Diamino-beta-dithiolactic acid, L-Cystine; 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, C8755.
COMMENT: PRIMe compound in-house ID 270
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$NAME: L-Dicysteine
CH$NAME: Cys
CH$NAME: (R,R)-3,3'-Dithiobis(2-aminopropionicacid)
CH$NAME: beta.,.beta'-Dithiodialanine
CH$NAME: L-alpha-Diamino-beta-dithiolactic acid
CH$NAME: L-Cystine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cystine
CH$FORMULA: C6H12N2O4S2
CH$EXACT_MASS: 240.302
CH$SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
CH$LINK: CAS 56-89-3
CH$LINK: KEGG C00491
CH$LINK: PUBCHEM CID:67678
CH$LINK: INCHIKEY LEVWYRKDKASIDU-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 241.22

PK$SPLASH: splash10-00di-9700000000-0ef853c629ab0d48859a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  73.0 7949.0 165
  74.0 48229.0 999
  119.0 10648.0 221
  120.0 17554.0 364
  122.0 3611.0 75
  151.0 10021.0 208
  152.0 2694.0 56
//

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