ACCESSION: MSBNK-RIKEN_ReSpect-PS114402
RECORD_TITLE: (R)-2-Amino-3-methylmercaptopropionic acid, (R)-2-Amino-3-(methylthio)propanoic Acid, S-Methyl-L-cysteine, L-3-(Methylthio)alanine, Me-Cys; 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, M6626.
COMMENT: PRIMe compound in-house ID V0049
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$NAME: (R)-2-Amino-3-methylmercaptopropionic acid
CH$NAME: (R)-2-Amino-3-(methylthio)propanoic Acid
CH$NAME: S-Methyl-L-cysteine
CH$NAME: L-3-(Methylthio)alanine
CH$NAME: Me-Cys
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C₄H₉NO₂S
CH$EXACT_MASS: 135.186
CH$SMILES: CSCC(C(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CAS 1187-84-4
CH$LINK: PUBCHEM CID:24417
CH$LINK: INCHIKEY IDIDJDIHTAOVLG-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 136.11

PK$SPLASH: splash10-014i-8900000000-4c9868fdac1bc8954372
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0 5974.0 71
  47.0 2593.0 31
  72.0 6890.0 82
  73.0 48357.0 575
  75.0 17011.0 202
  76.0 3665.0 44
  77.0 16993.0 202
  89.0 3844.0 46
  90.0 17548.0 209
  118.0 28261.0 336
  119.0 84027.0 999
  135.0 4545.0 54
  136.0 7962.0 95
//