ACCESSION: MSBNK-NAIST-KNA00316
RECORD_TITLE: 4-Aminobutanoic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$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 4.454257 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 104.070297

PK$SPLASH: splash10-0udi-0900000000-7c107641a38922c88fca
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  100.111848 208938.578125 6
  101.096083 22930.816406 1
  102.033943 107568.273438 3
  103.762922 29089.595703 1
  103.968062 44682.839844 1
  104.014934 58938.316406 2
  104.036177 45851.738281 1
  104.051812 179705.062500 5
  104.056023 29582.382813 1
  104.058429 21833.523438 1
  104.060434 18828.466797 1
  104.061436 52124.644531 1
  104.062238 37442.109375 1
  104.062840 43619.835938 1
  104.063642 28969.916016 1
  104.064444 61528.335938 2
  104.065647 174081.953125 5
  104.066449 70299.375000 2
  104.067452 171158.937500 5
  104.068855 655662.750000 18
  104.070259 35944104.000000 999
  104.071863 799998.937500 22
  104.073468 181989.906250 5
  104.074671 136330.046875 4
  104.075272 135515.484375 4
  104.075874 47745.546875 1
  104.076476 53012.062500 1
  104.077077 24980.853516 1
  104.077479 24894.847656 1
  104.078080 51213.808594 1
  104.079284 63048.441406 2
  104.084298 25449.138672 1
  104.088710 185062.875000 5
  104.104358 47700.675781 1
  104.123421 24848.517578 1
  104.125829 62504.207031 2
  104.172807 51273.789063 1
  104.378963 29964.931641 1
  105.066993 39854.210938 1
  105.073503 1104726.875000 31
  105.075131 23974.087891 1
  106.074195 62188.656250 2
  110.019528 105295.101563 3
  111.019815 22219.306641 1
  113.963144 28326.830078 1
  129.126926 18156.277344 1
  130.007488 35035.519531 1
  137.132002 84651.640625 2
  139.981695 86420.554688 2
  141.958171 250420.296875 7
  149.022904 194574.343750 5
  155.142526 69899.367188 2
  158.002552 722577.062500 20
  158.096003 58411.679688 2
  158.960868 76481.664063 2
  162.997372 22433.310547 1
  163.132278 132817.953125 4
  167.033320 20801.707031 1
  167.976357 18699.632813 1
  170.095866 58805.558594 2
  171.137707 37976.578125 1
  171.149125 1194047.125000 33
  171.152086 21020.626953 1
  172.152025 49724.035156 1
  174.127584 518093.687500 14
  175.130548 30767.111328 1
  176.012896 20425.154297 1
  179.063200 89463.007813 2
  182.984796 451132.781250 13
  186.955501 68094.875000 2
  187.125577 256236.078125 7
  190.992536 45868.718750 1
  199.028604 39696.339844 1
  199.179842 123792.156250 3
  199.987228 18268.808594 1
  207.133787 645730.812500 18
  208.136321 29089.423828 1
  208.189645 28731.906250 1
  220.110758 19949.158203 1
  223.063237 134072.875000 4
  254.158888 25441.548828 1
  266.194902 51126.390625 1
  274.211560 173842.609375 5
  275.215217 22099.365234 1
  277.199902 18561.072266 1
  279.157671 29937.880859 1
  282.220291 31458.675781 1
  336.236491 33085.839844 1
  380.262808 58498.402344 2
  382.219999 19531.324219 1
  391.282894 852442.312500 24
  392.286254 139541.578125 4
  413.265143 23471.570313 1
  424.288997 23920.667969 1
  426.356690 53700.871094 1
  436.341219 47206.542969 1
  494.347027 1343517.125000 37
  495.349218 299879.750000 8
  496.352371 25755.005859 1
  530.438620 18233.683594 1
//