MassBank Record: KNA00248



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

ACCESSION: KNA00248
RECORD_TITLE: FAD; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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$NAME: FAD CH$NAME: Flavin adenine dinucleotide CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C27H33N9O15P2 CH$EXACT_MASS: 785.15713 CH$SMILES: C(C(CN(c54)C(=N6)C(C(=O)NC6=O)=Nc(cc(c(c5)C)C)4)O)(O)C(O)COP(OP(OCC(O1)C(C(C1n(c2)c(n3)c(c(N)nc3)n2)O)O)(O)=O)(O)=O CH$IUPAC: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 CH$LINK: CAS 146-14-5 CH$LINK: CHEBI 16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D CH$LINK: PUBCHEM 3318 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N
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 14.636688 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 348.070190
PK$SPLASH: splash10-000j-0509700500-32ef201f1f33231cb5ca PK$NUM_PEAK: 388 PK$PEAK: m/z int. rel.int. 100.110145 4284.416504 1 100.110713 3708.411133 1 100.111848 261599.687500 38 100.112794 7211.468262 1 100.113362 5166.247559 1 102.033553 110755.437500 16 102.091202 68376.390625 10 103.086455 6272.439453 1 107.069996 8746.333984 1 109.022163 10210.023438 1 109.521416 4331.000488 1 110.019964 308219.593750 45 110.021708 3902.065430 1 110.521485 17738.341797 3 111.018931 3578.153809 1 111.020036 48347.175781 7 112.017680 31063.783203 5 113.016576 4801.276855 1 113.963374 6639.900879 1 114.127396 11412.942383 2 116.052719 4331.451172 1 117.102367 3697.339355 1 118.086052 28303.339844 4 122.963861 7805.255859 1 123.055085 5123.500488 1 125.985947 3610.980469 1 128.106709 38884.781250 6 129.127203 5967.690918 1 130.122362 3982.413574 1 130.158817 62588.027344 9 130.491545 12809.077148 2 133.079206 48760.691406 7 135.101344 5641.418457 1 136.021355 8379.997070 1 136.057919 8254.360352 1 136.059118 3556.975586 1 136.061516 119913.492188 18 136.063015 3889.090332 1 137.132305 36749.976563 5 139.982321 8075.561523 1 141.958490 7392.386230 1 149.023248 130542.296875 19 151.096028 12189.564453 2 154.990068 18842.279297 3 155.142891 73901.210938 11 156.146743 3822.336426 1 158.002927 66417.937500 10 158.004428 5051.809570 1 158.096379 87156.390625 13 158.961247 26910.462891 4 159.112778 11484.801758 2 161.110679 6576.076172 1 162.998158 31320.210938 5 163.132671 243740.625000 36 163.134639 5912.709473 1 164.136124 7797.757813 1 167.012934 6288.604004 1 167.033727 18211.042969 3 170.096285 106223.101563 16 171.099654 5963.739746 1 171.110223 6332.535645 1 171.134324 3742.325684 1 171.138553 48292.109375 7 171.140244 8161.505859 1 171.141936 9754.575195 1 171.144050 5787.647461 1 171.145319 21399.503906 3 171.149125 1870280.250000 274 171.152932 21601.533203 3 171.156738 12079.512695 2 171.188464 6573.017090 1 172.152452 143503.062500 21 172.154585 4743.208008 1 172.169092 7836.072266 1 173.078147 6808.172363 1 174.123678 8652.635742 1 174.127584 796063.750000 117 174.131490 9544.977539 1 174.135397 4288.744141 1 175.089843 40025.410156 6 175.130986 74652.945313 11 176.143085 10560.946289 2 178.035287 26172.853516 4 179.063653 160975.406250 24 180.066718 6012.237305 1 182.984796 60113.332031 9 185.114619 10478.014648 2 186.184865 47297.949219 7 186.955984 14561.684570 2 187.122192 4338.917480 1 187.126544 566547.937500 83 187.128961 8102.380859 1 187.130412 6093.312500 1 187.188448 3494.473145 1 188.129475 30915.986328 5 188.997594 3929.363770 1 189.121821 8421.239258 1 189.996332 3841.722168 1 190.993035 98870.656250 14 192.989857 4541.359375 1 194.117473 16061.507813 2 195.087107 5875.416016 1 195.122625 32368.216797 5 199.029134 20549.462891 3 199.177187 3996.619629 1 199.180373 319634.062500 47 199.183028 3574.299316 1 199.987228 8122.260742 1 200.183421 20249.257813 3 205.096502 13171.851563 2 207.094377 7835.992188 1 208.190213 3484.923340 1 209.138152 5800.722656 1 214.216026 7745.358398 1 215.157172 7162.438477 1 216.027748 4862.931152 1 217.104082 16383.210938 2 220.111991 48798.699219 7 221.115280 4923.555664 1 222.111688 3989.514648 1 223.063237 7781.447266 1 224.126718 4255.246094 1 225.195906 6746.527832 1 226.158371 17551.501953 3 227.161937 3679.922363 1 227.982221 4149.519043 1 228.232103 17291.386719 3 232.169093 6592.364746 1 233.174638 54367.761719 8 240.179082 3701.992188 1 240.180488 3752.671875 1 243.087108 5160.841797 1 255.155987 4729.560059 1 256.262765 3791.599121 1 264.130698 3995.524902 1 270.190927 3600.962402 1 275.146239 7608.803711 1 275.196246 15861.382813 2 277.200773 33567.773438 5 279.158552 39931.292969 6 279.162076 4581.138184 1 280.162057 4327.954590 1 282.221186 69384.625000 10 283.224159 7023.636719 1 294.226753 4998.422852 1 299.182617 14715.216797 2 305.195176 5246.359375 1 312.682857 3639.905762 1 320.294622 4857.082520 1 321.225628 8373.715820 1 322.257928 7830.646484 1 327.200623 29469.992188 4 343.208159 11164.454102 2 344.228852 25532.281250 4 345.231084 4172.698730 1 346.195111 4958.507324 1 347.428461 3632.995117 1 347.732011 6417.952637 1 347.856973 3948.530273 1 347.957482 16396.851563 2 348.027374 8200.449219 1 348.034732 5107.962402 1 348.037185 7733.161133 1 348.044543 16198.423828 2 348.048223 28377.453125 4 348.051902 22382.154297 3 348.055582 35454.617188 5 348.059261 58571.781250 9 348.062941 73574.687500 11 348.070300 6818615.500000 999 348.076433 94045.054688 14 348.080113 66679.625000 10 348.086246 14956.517578 2 348.091153 29105.748047 4 348.098513 4525.890625 1 348.108327 8718.827148 1 348.112008 5140.639648 1 348.115688 4921.992188 1 348.123049 4273.272461 1 348.127957 3656.212891 1 348.183173 16005.533203 2 348.285051 4726.374512 1 348.409083 6900.608887 1 348.713919 4590.290527 1 349.073352 678104.562500 99 349.079512 8135.083984 1 349.083208 6006.709473 1 349.094295 3503.400879 1 349.181783 42647.644531 6 349.960767 4830.660156 1 350.073323 42553.738281 6 350.184696 9050.105469 1 358.241623 4872.214844 1 366.284389 6871.729004 1 372.258025 18816.697266 3 373.262604 3887.689941 1 391.258042 5577.898926 1 391.271198 13759.947266 2 391.284356 1184607.625000 174 391.291666 16955.841797 2 391.296052 9731.795898 1 391.309210 5218.102539 1 392.287721 263251.625000 39 393.290531 17538.097656 3 393.572066 11272.500000 2 393.576491 8779.449219 1 393.585340 1114975.375000 163 393.597139 10383.102539 2 393.611889 4369.764160 1 394.087275 320483.062500 47 394.094664 6720.630859 1 394.588691 31058.435547 5 395.088098 7429.523926 1 404.569196 19283.281250 3 405.070736 7450.734375 1 405.556240 3846.690918 1 405.563953 105668.718750 15 406.065799 22510.214844 3 412.548815 3633.114258 1 412.558312 133830.500000 20 413.060514 29968.732422 4 413.265143 18802.162109 3 413.562046 7170.126953 1 415.542132 8981.674805 1 416.046589 4190.871094 1 419.314811 7262.661621 1 419.546829 17323.332031 3 420.040710 55198.410156 8 420.530578 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