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MassBank Record: KNA00001

D-2-Aminobutyric acid; LC-ESI-ITFT; MS; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00001
RECORD_TITLE: D-2-Aminobutyric 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] D-2-Aminobutyrate (exact mass = 103.06333) and 4-Aminobutanoate (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$NAME: D-2-Aminobutyrate
CH$NAME: D-2-Aminobutyric acid
CH$NAME: D-2-Aminobutanoic acid
CH$NAME: (R)-2-Aminobutanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
CH$LINK: CAS 2623-91-8
CH$LINK: CHEBI 28797
CH$LINK: HMDB HMDB00650
CH$LINK: KEGG C02261
CH$LINK: LIPIDMAPS LMFA01100043
CH$LINK: NIKKAJI J1.815E
CH$LINK: PUBCHEM SID:5323
CH$LINK: INCHIKEY QWCKQJZIFLGMSD-GSVOUGTGSA-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 4.559692 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 104.070389

PK$SPLASH: splash10-0udi-0900000000-80692ccd320ae9397188
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  103.763122 74962.625000 1
  103.959653 53620.042969 1
  103.966861 97004.117188 1
  104.014934 149523.781250 2
  104.017338 51817.128906 1
  104.035976 109950.515625 1
  104.041789 45133.710938 1
  104.051812 355321.031250 4
  104.054218 56304.175781 1
  104.054820 46180.621094 1
  104.057426 95588.171875 1
  104.058228 73844.515625 1
  104.058629 54415.023438 1
  104.059431 53379.789063 1
  104.060233 55021.496094 1
  104.061436 93307.640625 1
  104.062238 73629.812500 1
  104.062639 85887.890625 1
  104.063441 175208.343750 2
  104.064043 118983.523438 1
  104.065246 304732.812500 4
  104.066850 417630.343750 5
  104.068655 1100852.875000 13
  104.070460 82626144.000000 999
  104.071663 838549.187500 10
  104.072064 1246172.375000 15
  104.073067 339763.281250 4
  104.073869 423606.750000 5
  104.074671 146762.546875 2
  104.075473 276642.875000 3
  104.076275 105165.578125 1
  104.077077 178455.531250 2
  104.077880 116119.187500 1
  104.078481 71096.718750 1
  104.079284 93467.250000 1
  104.080286 55195.875000 1
  104.081089 63051.265625 1
  104.081891 75203.617188 1
  104.082292 58388.480469 1
  104.083094 87203.414063 1
  104.083696 61333.417969 1
  104.086303 73195.562500 1
  104.088911 352088.000000 4
  104.090315 42270.968750 1
  104.104960 116932.093750 1
  104.123421 46955.226563 1
  104.125829 167721.609375 2
  104.174213 110406.546875 1
  104.181243 59633.687500 1
  104.379164 62445.820313 1
  105.066993 90973.734375 1
  105.073503 2879426.500000 35
  105.075334 64794.257813 1
  106.047580 70505.304688 1
  106.049231 5544959.000000 67
  106.051087 83061.265625 1
  106.074195 109242.921875 1
  107.052629 76471.132813 1
  171.148702 280962.250000 3
  174.126716 48253.765625 1
  207.128719 74814.539063 1
  207.133787 7784138.500000 94
  207.137166 71049.164063 1
  207.138292 73095.593750 1
  208.136888 435231.625000 5
  266.195722 52398.546875 1
  274.211560 251182.281250 3
  366.093792 94473.101563 1
  368.074498 63193.015625 1
  370.052496 44084.609375 1
  391.282894 394333.875000 5
  392.286254 72751.648438 1
  411.164251 45903.609375 1
  470.127423 41509.257813 1
  494.347027 1986471.625000 24
  495.349218 347997.718750 4
//

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