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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)

ACCESSION: KNA00005
RECORD_TITLE: 4-Aminobutanoic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.16, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6035106

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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