MassBank Record: KNA00320



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

ACCESSION: KNA00320
RECORD_TITLE: L-Isoleucine; 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

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 0.1%formate-water / 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 //

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