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MassBank Record: PS037502

alpha,alpha-Dimethylglycine, 2-Methylalanine, alpha-Aminoisobutyric acid, 2-Amino-2-methylpropanoate, Aib, 2-Aminoisobutyric acid; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS037502
RECORD_TITLE: alpha,alpha-Dimethylglycine, 2-Methylalanine, alpha-Aminoisobutyric acid, 2-Amino-2-methylpropanoate, Aib, 2-Aminoisobutyric 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 Aldrich, 850993.
COMMENT: PRIMe compound in-house ID 375
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$NAME: alpha,alpha-Dimethylglycine
CH$NAME: 2-Methylalanine
CH$NAME: alpha-Aminoisobutyric acid
CH$NAME: 2-Amino-2-methylpropanoate
CH$NAME: Aib
CH$NAME: 2-Aminoisobutyric acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.121
CH$SMILES: CC(C)(C(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
CH$LINK: CAS 62-57-7
CH$LINK: KEGG C03665
CH$LINK: PUBCHEM CID:6119
CH$LINK: INCHIKEY FUOOLUPWFVMBKG-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 104.08

PK$SPLASH: splash10-0a4i-9000000000-97614e1fe133ea1a76ff
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0 63455.0 160
  58.0 397407.0 999
  59.0 13442.0 34
  104.0 25130.0 63
//

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