ACCESSION: MSBNK-RIKEN-PR100213
RECORD_TITLE: 2-Aminoisobutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: 2-Aminoisobutyric acid
CH$NAME: Aib
CH$NAME: alpha-Aminoisobutyric acid
CH$NAME: 2-Methylalanine
CH$NAME: alpha,alpha-Dimethylglycine
CH$NAME: 2-Amino-2-methylpropanoate
CH$NAME: alpha-Aminoisobutyric acid2-Aminoisobutyric acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.06333
CH$SMILES: OC(=O)C(C)(C)N
CH$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: CHEMSPIDER 5891
CH$LINK: KEGG C03665
CH$LINK: PUBCHEM CID:6119
CH$LINK: INCHIKEY FUOOLUPWFVMBKG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0058772

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 104.07113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
//