ACCESSION: MSBNK-RIKEN_ReSpect-PS026405
RECORD_TITLE: L-Alanine, L-alpha-Alanine, L-alpha-Aminopropionic acid, Ala, (S)-2-Aminopropionic 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, A7627.
COMMENT: PRIMe compound in-house ID 264
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$NAME: L-Alanine
CH$NAME: L-alpha-Alanine
CH$NAME: L-alpha-Aminopropionic acid
CH$NAME: Ala
CH$NAME: (S)-2-Aminopropionic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.094
CH$SMILES: CC(C(=O)O)N
CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
CH$LINK: CAS 56-41-7
CH$LINK: KEGG C00041
CH$LINK: PUBCHEM CID:5950
CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 90.06

PK$SPLASH: splash10-0006-9000000000-09a64beb87e085c9b352
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.0 1681.0 34
  43.0 16060.0 320
  44.0 50085.0 999
  45.0 3535.0 71
  83.0 1919.0 38
  84.0 1987.0 40
  86.0 3747.0 75
  89.0 7545.0 150
  90.0 9977.0 199
  93.0 2708.0 54
  94.0 2468.0 49
//