ACCESSION: MSBNK-NAIST-KNA00320
RECORD_TITLE: L-Isoleucine; 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$NAME: L-Isoleucine
CH$NAME: 2-Amino-3-methylvaleric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
CH$LINK: CAS 73-32-5
CH$LINK: CHEBI 17191
CH$LINK: KEGG C00407
CH$LINK: KNAPSACK C00001374
CH$LINK: NIKKAJI J2.818E
CH$LINK: PUBCHEM 3697
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID1047441

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 6.200763 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 132.101547

PK$SPLASH: splash10-001i-0900000000-b63ac9cf06eda4c54a81
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  100.111848 339270.750000 7
  102.033553 155490.703125 3
  110.019746 119615.023438 3
  111.019815 31800.500000 1
  121.064566 159495.296875 3
  131.662203 38307.738281 1
  131.955182 45842.644531 1
  132.022203 69273.679688 2
  132.052867 54607.726563 1
  132.074940 159108.750000 3
  132.078381 32612.359375 1
  132.080101 26157.458984 1
  132.081821 27466.148438 1
  132.086409 48814.667969 1
  132.088130 35014.140625 1
  132.088703 35467.921875 1
  132.089850 46231.367188 1
  132.090997 42695.437500 1
  132.092718 39856.601563 1
  132.093291 41027.101563 1
  132.094438 116690.406250 3
  132.095298 38477.796875 1
  132.096732 242136.546875 5
  132.097593 110614.742188 2
  132.099887 581008.125000 13
  132.101607 46087760.000000 999
  132.103041 729250.750000 16
  132.103902 588824.250000 13
  132.104762 162034.140625 4
  132.106196 220800.437500 5
  132.106770 171381.093750 4
  132.108204 100062.765625 2
  132.109351 73101.023438 2
  132.109925 39373.347656 1
  132.110498 38033.550781 1
  132.111072 35283.601563 1
  132.111646 35902.664063 1
  132.112793 48606.230469 1
  132.113940 32244.414063 1
  132.114514 43806.574219 1
  132.115661 51379.863281 1
  132.116522 44822.296875 1
  132.119677 26540.376953 1
  132.122545 26629.119141 1
  132.124267 30619.285156 1
  132.127996 161663.796875 4
  132.135742 24610.935547 1
  132.150375 60142.390625 1
  132.177639 25821.697266 1
  132.181083 68693.500000 1
  132.247990 51745.148438 1
  132.542927 35568.480469 1
  133.098346 30776.037109 1
  133.102697 31248.396484 1
  133.104727 2627935.750000 57
  133.106758 32305.027344 1
  134.038086 25290.667969 1
  134.105235 52448.210938 1
  137.131699 40987.886719 1
  138.090951 306124.937500 7
  141.958171 57307.074219 1
  143.039018 29424.392578 1
  149.022904 178493.109375 4
  154.016464 895546.875000 19
  155.142526 40789.851563 1
  158.002177 41656.820313 1
  158.095628 53511.777344 1
  163.132278 191175.890625 4
  170.095866 40667.960938 1
  171.137707 38796.105469 1
  171.148702 1642479.625000 36
  172.152025 77495.945313 2
  172.976261 47022.425781 1
  174.127150 468864.718750 10
  179.062747 85315.734375 2
  182.028236 80391.929688 2
  182.984796 187186.312500 4
  187.126060 521103.343750 11
  199.179842 191329.937500 4
  220.111375 30515.798828 1
  233.173293 23643.218750 1
  237.125548 24560.724609 1
  243.025554 28786.308594 1
  261.035702 53886.542969 1
  279.156790 23762.546875 1
  282.189845 25193.296875 1
  282.220291 34274.257813 1
  294.225799 105670.578125 2
  307.081061 45286.250000 1
  364.266877 33056.175781 1
  391.282894 1028646.875000 22
  392.130737 350637.125000 8
  392.286254 140808.812500 3
  408.292817 47121.609375 1
  413.263556 28589.421875 1
  436.339497 171530.687500 4
  437.343196 34038.621094 1
  464.370027 27043.154297 1
  522.376832 950996.562500 21
  523.379555 183888.734375 4
//