KO000097.txt

ACCESSION: KO000097
RECORD_TITLE: 2-Aminoisobutyric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A048
CH$NAME: a-Aminoisobutyrate
CH$NAME: 2-Amino-2-methylpropanoate
CH$NAME: 2-Aminoisobutyric acid
CH$COMPOUND_CLASS: N/A
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: KEGG C03665
CH$LINK: NIKKAJI J38.908K
CH$LINK: PUBCHEM SID:6443
CH$LINK: INCHIKEY FUOOLUPWFVMBKG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0058772
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 102
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0900000000-4eeda03ca057f971ad21
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  56.200 49505.0 12
  102.100 4222776.5 999
//