ACCESSION: MSBNK-RIKEN_ReSpect-PT209720
RECORD_TITLE: 3-Aminoisobutanoate, beta-Aminoisobutyric acid, alpha-Methyl-beta-alanine, BAIB, 2-Methyl-beta-alanine, DL-3-Aminoisobutyric acid , 3-Amino-2-methylpropanoate, 3-amino-2-methylpropanoic acid, 3-Aminoisobutyrate; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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$NAME: 3-Aminoisobutanoate
CH$NAME: beta-Aminoisobutyric acid
CH$NAME: alpha-Methyl-beta-alanine
CH$NAME: BAIB
CH$NAME: 2-Methyl-beta-alanine
CH$NAME: DL-3-Aminoisobutyric acid
CH$NAME: 3-Amino-2-methylpropanoate
CH$NAME: 3-amino-2-methylpropanoic acid
CH$NAME: 3-Aminoisobutyrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Succinic acid
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.121
CH$SMILES: CC(CN)C(=O)O
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CAS 144-90-1
CH$LINK: INCHIKEY QCHPKSFMDHPSNR-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 NEGATIVE
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 102.05553

PK$SPLASH: splash10-0udi-2900000000-d13f4bc606699ca79bda
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
73.0306 3.556 331
102.0555 10.72 999
//