ACCESSION: MSBNK-RIKEN_ReSpect-PT103750
RECORD_TITLE: alpha,alpha-Dimethylglycine, 2-amino-2-methylpropanoic acid, 2-Methylalanine, alpha-Aminoisobutyric acid, 2-Amino-2-methylpropanoate, Aib, 2-Aminoisobutyric acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: alpha,alpha-Dimethylglycine
CH$NAME: 2-amino-2-methylpropanoic acid
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: INCHIKEY FUOOLUPWFVMBKG-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 104.07113

PK$SPLASH: splash10-0pb9-9500000000-2f9ed721c06843a9df2b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.0656 177.8 999
  59.0503 17.96 101
  87.0447 10.77 61
  99.5117 4.289 24
  104.0711 126.4 710
//