MassBank Record: KNA00005



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

ACCESSION: KNA00005
RECORD_TITLE: 4-Aminobutanoic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.16, 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
COMMENT: [Spectral] 4-Aminobutanoate (exact mass = 103.06333) and D-2-Aminobutyrate (exact mass = 103.06333) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

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 MS 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$CHROMATOGRAPHY: RETENTION_TIME 5.057092 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 104.070221
PK$SPLASH: splash10-0udi-0900000000-25d7137f01b18fb4ee02 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 103.762922 92287.398438 1 103.966260 151376.187500 1 104.014734 190954.562500 2 104.035575 150988.000000 1 104.045598 56661.460938 1 104.051812 660634.687500 6 104.052815 69030.921875 1 104.056624 61820.664063 1 104.057226 83712.390625 1 104.058228 112493.867188 1 104.059231 105604.359375 1 104.060033 115499.679688 1 104.061236 103056.515625 1 104.062439 136246.515625 1 104.063642 106053.898438 1 104.064043 96491.718750 1 104.064644 81163.945313 1 104.065246 214490.625000 2 104.066850 681139.625000 6 104.067853 295950.250000 3 104.068454 661761.125000 6 104.068855 798108.750000 7 104.070259 108573872.000000 999 104.071863 1104343.750000 10 104.072465 163062.343750 2 104.073468 663528.812500 6 104.074470 203890.015625 2 104.075072 148065.781250 1 104.075674 88337.960938 1 104.076075 166063.968750 2 104.077278 114867.039063 1 104.077679 85997.296875 1 104.078481 116133.281250 1 104.078882 99747.031250 1 104.080286 103930.289063 1 104.080888 122622.421875 1 104.081690 84709.718750 1 104.082493 112602.406250 1 104.082894 76031.929688 1 104.084097 87491.500000 1 104.087306 68468.007813 1 104.088710 645501.062500 6 104.104960 137066.109375 1 104.125628 217757.484375 2 104.174414 153308.593750 1 104.181243 55882.757813 1 104.378963 90391.976563 1 105.066790 90666.015625 1 105.073300 3239937.750000 30 106.073989 163853.937500 2 110.026504 196743.125000 2 112.050158 715792.125000 7 171.148702 827598.312500 8 174.127150 68326.984375 1 187.125577 99808.789063 1 199.179842 83560.515625 1 207.133224 1710856.625000 16 223.062608 130560.648438 1 229.085044 4517653.000000 42 230.087738 99479.218750 1 231.079777 67000.695313 1 235.039946 57393.632813 1 245.079387 532350.562500 5 266.194902 188651.671875 2 307.056668 63841.789063 1 336.236491 88993.523438 1 354.097605 81547.632813 1 364.114596 109203.296875 1 380.261407 80175.523438 1 391.282894 1549961.875000 14 392.286254 289017.750000 3 437.215386 116395.140625 1 466.168968 99128.046875 1 494.344951 2163789.000000 20 495.349218 369635.250000 3 //