ACCESSION: MSBNK-RIKEN_ReSpect-PS090401
RECORD_TITLE: Ala(beta-CN), 3-Cyano-L-alanine, L-beta-Cyanoalanine, L-3-Cyanoalanine, Ala(3-CN), beta-cyano-L-alanine; 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, C9650.
COMMENT: PRIMe compound in-house ID C0006
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$NAME: Ala(beta-CN)
CH$NAME: 3-Cyano-L-alanine
CH$NAME: L-beta-Cyanoalanine
CH$NAME: L-3-Cyanoalanine
CH$NAME: Ala(3-CN)
CH$NAME: beta-cyano-L-alanine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C₄H₆N₂O₂
CH$EXACT_MASS: 114.104
CH$SMILES: C(C#N)C(C(=O)O)N
CH$IUPAC: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)
CH$LINK: CAS 6232-19-5
CH$LINK: KEGG C02512
CH$LINK: PUBCHEM CID:439742
CH$LINK: INCHIKEY BXRLWGXPSRYJDZ-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 113.95

PK$SPLASH: splash10-03di-0900000000-3b03a72c10187a8d30fa
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
114.0 108208.0 999
//