ACCESSION: MSBNK-NAIST-KNA00141
RECORD_TITLE: L-Homoserine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Homoserine
CH$NAME: 2-Amino-4-hydroxybutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: OCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
CH$LINK: CAS 672-15-1
CH$LINK: CHEBI 15699
CH$LINK: KEGG C00263
CH$LINK: KNAPSACK C00001366
CH$LINK: NIKKAJI J9.199E
CH$LINK: PUBCHEM 3561
CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID5075159

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 4.663240 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 120.065163

PK$SPLASH: splash10-00di-0900000000-f4bb8b31fef6acf0f447
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  100.111659 111744.203125 3
  102.033553 92704.765625 2
  102.054582 1024261.437500 25
  110.019746 70940.140625 2
  111.019815 26395.394531 1
  114.065932 271670.250000 7
  119.684590 34157.621094 1
  119.936756 47635.906250 1
  119.996570 69600.195313 2
  119.999302 22812.951172 1
  120.022396 52495.363281 1
  120.042268 223612.000000 5
  120.045001 34643.722656 1
  120.045994 21878.214844 1
  120.051957 29170.664063 1
  120.053448 50673.589844 1
  120.054442 47596.636719 1
  120.056429 87009.195313 2
  120.057920 25145.626953 1
  120.058666 57274.449219 1
  120.059411 65011.636719 2
  120.059908 49135.128906 1
  120.061150 216273.609375 5
  120.063138 706585.312500 17
  120.065126 41240984.000000 999
  120.067114 635894.000000 15
  120.068605 151218.906250 4
  120.069351 216698.750000 5
  120.070593 75742.625000 2
  120.071836 59849.632813 1
  120.072582 32053.070313 1
  120.073079 31933.152344 1
  120.074073 69272.367188 2
  120.075564 38912.234375 1
  120.076558 53511.906250 1
  120.077304 25805.109375 1
  120.078546 23833.277344 1
  120.080037 23585.857422 1
  120.085257 33986.207031 1
  120.087991 228854.171875 6
  120.094703 21154.791016 1
  120.107879 55867.089844 1
  120.131005 24980.121094 1
  120.133990 77289.390625 2
  120.193703 50967.218750 1
  120.447730 33968.781250 1
  121.061547 28140.835938 1
  121.066328 26017.650391 1
  121.068341 1498189.375000 36
  122.068895 109531.781250 3
  133.096606 29821.789063 1
  137.132002 56104.093750 1
  139.981382 23541.947266 1
  141.958171 199295.468750 5
  149.022904 138042.968750 3
  155.142161 29483.683594 1
  158.002552 436046.906250 11
  158.095628 24288.921875 1
  158.960490 57079.500000 1
  163.132278 131907.156250 3
  170.095866 33366.496094 1
  171.137284 25136.085938 1
  171.148702 1232693.625000 30
  172.152025 45656.589844 1
  174.127150 458120.343750 11
  175.130110 24351.636719 1
  179.063200 72584.304688 2
  182.984796 359372.062500 9
  186.955501 50610.246094 1
  187.125577 189465.640625 5
  199.179311 111967.546875 3
  219.989295 41822.410156 1
  223.062608 167410.078125 4
  233.173293 37596.367188 1
  239.122352 43087.714844 1
  279.157671 28185.712891 1
  282.220291 35908.218750 1
  290.205579 40852.136719 1
  391.282894 840803.875000 20
  392.284786 124953.070313 3
  412.098105 32240.796875 1
  426.355027 37552.507813 1
  436.339497 45153.507813 1
  510.341233 880876.062500 21
  511.342245 181398.843750 4
//