MassBank Record: KNA00348



 D-2-Aminobutyric acid; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00348
RECORD_TITLE: D-2-Aminobutyric acid; LC-ESI-ITFT; MS; 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
COMMENT: [Spectral] D-2-Aminobutyrate (exact mass = 103.06333) and L-Cysteine (exact mass = 121.01975) 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$CHROMATOGRAPHY: RETENTION_TIME 5.032865 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 104.070274
PK$SPLASH: splash10-0uk9-0900000000-4643b2987ca1e5d6835d PK$NUM_PEAK: 125 PK$PEAK: m/z int. rel.int. 100.021282 37263.203125 1 100.111848 113231.367188 3 102.033748 74239.648438 2 102.054971 191848.734375 6 103.762922 29891.373047 1 103.967462 39768.484375 1 104.014934 53301.015625 2 104.035976 40931.953125 1 104.051812 180227.328125 5 104.054820 19035.982422 1 104.056825 29007.150391 1 104.058028 34471.125000 1 104.059632 31637.126953 1 104.060233 35736.937500 1 104.061236 57603.312500 2 104.062038 33386.804688 1 104.063241 53452.675781 2 104.065045 127455.171875 4 104.066850 208233.937500 6 104.068655 556534.125000 16 104.070259 34665304.000000 999 104.072064 578947.062500 17 104.073869 209441.000000 6 104.075674 113597.015625 3 104.076476 48635.648438 1 104.077077 44062.265625 1 104.078080 39212.281250 1 104.079083 45985.042969 1 104.079685 29894.398438 1 104.080487 44785.332031 1 104.081289 19098.921875 1 104.082292 32358.345703 1 104.082894 24710.941406 1 104.084097 25920.937500 1 104.088710 182823.843750 5 104.104559 48834.472656 1 104.125829 65015.910156 2 104.173209 39165.187500 1 104.378963 27539.978516 1 104.999897 202830.515625 6 105.066993 25791.195313 1 105.073503 1043595.875000 30 105.075538 24870.464844 1 106.073989 27054.861328 1 110.019528 38077.933594 1 121.636727 24137.246094 1 121.896108 28963.015625 1 121.956376 45993.996094 1 121.983092 31638.916016 1 122.003198 136285.640625 4 122.009561 22451.804688 1 122.011343 26020.582031 1 122.013889 31223.521484 1 122.015416 41551.816406 1 122.016435 24644.701172 1 122.017199 23071.980469 1 122.017962 38618.675781 1 122.018726 29579.533203 1 122.019490 65736.046875 2 122.020254 102486.046875 3 122.022290 162382.218750 5 122.024582 444285.031250 13 122.026873 27882480.000000 804 122.029165 447094.593750 13 122.031202 166621.046875 5 122.033493 86843.835938 3 122.034767 36466.464844 1 122.035276 32196.271484 1 122.035785 29133.916016 1 122.036804 33549.539063 1 122.037822 30616.224609 1 122.038841 23120.199219 1 122.039859 34064.347656 1 122.041897 27344.689453 1 122.050046 133311.265625 4 122.070424 34049.902344 1 122.097177 52042.648438 1 122.157594 33635.128906 1 122.418644 24914.753906 1 123.023377 23985.441406 1 123.025697 73740.796875 2 123.027243 17879.851563 1 123.029821 613583.125000 18 124.022485 1080746.625000 31 124.030312 35941.941406 1 133.060359 182214.875000 5 134.044242 29478.589844 1 137.132002 39532.351563 1 141.958171 113452.875000 3 149.022904 195821.484375 6 155.142161 32705.693359 1 156.076374 35667.554688 1 158.002552 329638.843750 9 158.095628 22575.037109 1 158.960868 25291.958984 1 163.132278 30260.603516 1 170.095866 17399.265625 1 171.149125 1350469.500000 39 171.152932 17365.244141 1 172.152025 38605.191406 1 174.127150 396386.687500 11 179.062747 33972.925781 1 182.984328 193981.156250 6 186.183905 18715.556641 1 186.955501 25488.460938 1 187.125577 251330.281250 7 188.128987 24105.978516 1 199.179842 105121.218750 3 216.971817 29366.900391 1 223.062608 74042.921875 2 233.173293 18913.607422 1 254.158888 22304.302734 1 266.194902 109369.828125 3 279.157671 51763.722656 1 296.964457 19975.292969 1 336.236491 46912.593750 1 380.262808 39767.558594 1 391.271198 18807.687500 1 391.282894 1283153.000000 37 392.286254 188543.421875 5 399.141807 50334.031250 1 436.339497 66709.632813 2 494.347027 830601.250000 24 495.349218 161782.578125 5 512.300207 48860.855469 1 //