MassBank Record: MSBNK-RIKEN_ReSpect-PS073701
ACCESSION: MSBNK-RIKEN_ReSpect-PS073701
RECORD_TITLE: (S)-2-Amino-3-mercaptopropionic acid, beta-Mercapto-D-alanine, D-Cysteine, D-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 Fluka, 30095.
COMMENT: PRIMe compound in-house ID S0135
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$NAME: (S)-2-Amino-3-mercaptopropionic acid
CH$NAME: beta-Mercapto-D-alanine
CH$NAME: D-Cysteine
CH$NAME: D-Cys
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C3H7NO2S
CH$EXACT_MASS: 121.159
CH$SMILES: C(C(C(=O)O)N)S
CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
CH$LINK: CAS
921-01-7
CH$LINK: KEGG
C00793
CH$LINK: PUBCHEM
CID:92851
CH$LINK: INCHIKEY
XUJNEKJLAYXESH-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 122.06
PK$SPLASH: splash10-00di-0900000000-6dd996035f327a81ed5d
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
76.0 8961.0 109
105.0 8970.0 109
121.0 31106.0 378
122.0 82220.0 999
//