ACCESSION: MSBNK-RIKEN_ReSpect-PS038102
RECORD_TITLE: beta-Ala, 3-Aminopropionic acid, 3-Aminopropanoate, beta-Alanine, beta-Aminopropanoic Acid; 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(Aldrich), A7752(146064).
COMMENT: PRIMe compound in-house ID 381
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$NAME: beta-Ala
CH$NAME: 3-Aminopropionic acid
CH$NAME: 3-Aminopropanoate
CH$NAME: beta-Alanine
CH$NAME: beta-Aminopropanoic Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.094
CH$SMILES: C(CN)C(=O)O
CH$IUPAC: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
CH$LINK: CAS 107-95-9
CH$LINK: KEGG C00099
CH$LINK: PUBCHEM CID:239
CH$LINK: INCHIKEY UCMIRNVEIXFBKS-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 90.05

PK$SPLASH: splash10-001i-9000000000-367f07bd9c6565ffd4b1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  29.0 34142.0 270
  30.0 126408.0 999
  72.0 12228.0 97
  89.0 11389.0 90
  90.0 16513.0 131
//