ACCESSION: MSBNK-RIKEN-PR100838
RECORD_TITLE: DL-3-Aminoisobutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-3-Aminoisobutyric acid
CH$NAME: BAIB
CH$NAME: 3-Aminoisobutyrate
CH$NAME: beta-Aminoisobutyric acid
CH$NAME: 3-Aminoisobutanoate
CH$NAME: 2-Methyl-beta-alanine
CH$NAME: 3-Amino-2-methylpropanoate
CH$NAME: alpha-Methyl-beta-alanine
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.06333
CH$SMILES: NCC(C)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$LINK: CHEMSPIDER 58481
CH$LINK: KEGG C05145
CH$LINK: PUBCHEM CID:64956
CH$LINK: INCHIKEY QCHPKSFMDHPSNR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10861821

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 102.05553
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//