MassBank Record: KNA00317



 4-Aminobutanoic acid; LC-ESI-ITFT; MS2; m/z:104.07; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00317
RECORD_TITLE: 4-Aminobutanoic acid; LC-ESI-ITFT; MS2; m/z:104.07; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: 4-Aminobutanoate CH$NAME: 4-Aminobutanoic acid CH$NAME: 4-Aminobutyrate CH$NAME: 4-Aminobutyric acid CH$NAME: gamma-Aminobutyric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO2 CH$EXACT_MASS: 103.06333 CH$SMILES: NCCCC(O)=O CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) CH$LINK: CAS 56-12-2 CH$LINK: CHEBI 30566 CH$LINK: KAPPAVIEW KPC00193 CH$LINK: KEGG C00334 CH$LINK: KNAPSACK C00001337 CH$LINK: LIPIDMAPS LMFA01100039 CH$LINK: NIKKAJI J1.375G CH$LINK: PUBCHEM SID:3628 CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.462170 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 86.952545 MS$FOCUSED_ION: PRECURSOR_M/Z 104.07
PK$SPLASH: splash10-000i-9000000000-86718b349efad6334e3a PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 69.096375 163.607834 1 86.018677 98568.007813 369 86.952545 266604.781250 999 //