ACCESSION: MSBNK-RIKEN_ReSpect-PS033801
RECORD_TITLE: L-Carbocisteine, S-Carboxymethyl-L-cysteine, PSCMC, L-Carboxymethylcysteine, Mucodyne; 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, C7757.
COMMENT: PRIMe compound in-house ID 338
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$NAME: L-Carbocisteine
CH$NAME: S-Carboxymethyl-L-cysteine
CH$NAME: PSCMC
CH$NAME: L-Carboxymethylcysteine
CH$NAME: Mucodyne
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C₅H₉NO₄S
CH$EXACT_MASS: 179.195
CH$SMILES: C(C(C(=O)O)N)SCC(=O)O
CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
CH$LINK: CAS 638-23-3
CH$LINK: KEGG C03727
CH$LINK: PUBCHEM CID:193653
CH$LINK: INCHIKEY GBFLZEXEOZUWRN-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 180.16

PK$SPLASH: splash10-001i-0900000000-8d6799c1d7bf150f02b8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  162.0 5204.0 35
  163.0 14220.0 96
  179.0 25899.0 175
  180.0 148029.0 999
//