ACCESSION: MSBNK-NAIST-KNA00041
RECORD_TITLE: L-Isoleucine; 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$NAME: L-Isoleucine
CH$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$CHROMATOGRAPHY: RETENTION_TIME 6.230623 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.101730
PK$SPLASH: splash10-001i-0900000000-5b11521ff6a631376d2b
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
100.111848 306164.468750 6
102.033748 202555.234375 4
110.019746 167808.156250 3
111.020036 60038.617188 1
118.086052 233748.046875 4
122.963861 36153.710938 1
131.662488 45625.609375 1
131.943157 28833.806641 1
131.954323 61521.140625 1
132.022490 83906.046875 2
132.052581 63074.007813 1
132.075227 177109.984375 3
132.076374 46369.433594 1
132.078094 34043.367188 1
132.079241 41045.390625 1
132.079814 44570.691406 1
132.082395 41697.656250 1
132.085262 56503.050781 1
132.086696 52307.027344 1
132.087556 44780.425781 1
132.088703 92085.250000 2
132.089277 92979.351563 2
132.090424 46043.691406 1
132.092144 57547.515625 1
132.094151 158981.437500 3
132.096445 178139.984375 3
132.097019 188238.234375 4
132.097879 155779.468750 3
132.099313 764169.312500 15
132.100174 573064.562500 11
132.101607 52331700.000000 999
132.103615 816248.062500 16
132.104189 742629.375000 14
132.106770 270599.718750 5
132.109351 162965.609375 3
132.110785 43217.375000 1
132.111932 40474.789063 1
132.112506 47808.593750 1
132.113653 60173.917969 1
132.114801 101646.062500 2
132.116522 56724.199219 1
132.117669 40872.617188 1
132.118529 51966.312500 1
132.120537 31496.095703 1
132.121398 27152.224609 1
132.123406 45209.695313 1
132.123980 41738.730469 1
132.125127 43086.617188 1
132.128283 187682.453125 4
132.150949 61197.914063 1
132.181083 83709.625000 2
132.249426 72388.609375 1
132.260630 31079.765625 1
132.542927 46112.246094 1
133.098346 38686.351563 1
133.102407 44802.468750 1
133.103277 41144.421875 1
133.104727 3049847.500000 58
133.106467 43480.378906 1
133.107338 42894.750000 1
134.105235 87639.234375 2
137.132002 61471.292969 1
141.958171 90160.414063 2
149.022904 189618.968750 4
155.142891 47345.492188 1
158.096003 70005.937500 1
163.132671 241113.562500 5
170.095866 46605.878906 1
171.137707 31375.080078 1
171.149125 1931168.750000 37
172.152025 84252.367188 2
172.976690 83683.078125 2
174.127584 455659.625000 9
179.063200 88936.695313 2
182.028700 169123.562500 3
182.984796 176002.875000 3
187.126060 295144.593750 6
199.179842 210903.421875 4
223.062608 34472.363281 1
233.173966 42509.816406 1
279.157671 47794.457031 1
282.220291 36230.707031 1
294.226753 206682.781250 4
302.242873 27860.001953 1
364.268190 55811.152344 1
391.284356 2240067.000000 43
392.286254 442216.625000 8
408.294376 40714.972656 1
413.265143 126308.500000 2
422.323179 26582.482422 1
436.341219 263498.500000 5
437.343196 59011.117188 1
464.370027 32775.875000 1
522.379087 1437331.375000 27
523.379555 256950.734375 5
524.382899 40122.820313 1
803.544293 27558.037109 1
//
