MassBank Record: KNA00612



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

ACCESSION: KNA00612
RECORD_TITLE: FAD; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 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 CH$LINK: COMPTOX DTXSID4048307
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.751005 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 784.148376
PK$SPLASH: splash10-001i-0000100900-3fa06e95a08035c3f2e3 PK$NUM_PEAK: 168 PK$PEAK: m/z int. rel.int. 112.985508 7671.740723 1 134.047155 26641.171875 2 138.980092 7105.165527 1 150.979901 10466.783203 1 158.924946 44313.753906 4 162.979942 31083.253906 3 176.935622 14344.317383 1 176.995665 6076.707520 1 180.983917 7453.641602 1 180.987137 23738.242188 2 180.990817 420341.750000 38 180.994038 24072.671875 2 180.997718 5611.988281 1 181.993693 13900.288086 1 192.990400 10052.314453 1 195.005833 54872.910156 5 199.000980 30350.460938 3 211.000984 29436.597656 3 213.016565 16168.219727 1 241.067891 6737.674316 1 241.072841 110254.101563 10 242.075900 12168.919922 1 255.082359 10261.912109 1 255.088516 206862.843750 19 255.093905 10351.943359 1 256.091343 27073.007813 2 260.956199 28286.363281 3 272.956594 89112.062500 8 274.972461 26046.507813 2 328.044651 60473.601563 5 329.048253 6144.870117 1 346.026442 6156.844727 1 346.037387 15132.447266 1 346.045901 57721.609375 5 346.055630 1359460.000000 122 346.064144 57759.234375 5 346.073875 13714.206055 1 346.083606 6106.482422 1 347.052669 14971.637695 1 347.058776 133305.171875 12 347.066106 5805.389160 1 348.058929 13062.201172 1 376.069355 7920.218750 1 391.570607 6121.931152 1 394.080054 6045.494141 1 407.988145 7463.816406 1 407.999044 26494.054688 2 408.011501 721586.250000 65 408.022400 27990.191406 3 408.034858 7033.143066 1 409.014549 77388.562500 7 410.015027 8599.879883 1 419.075041 38420.898438 3 426.021226 39511.574219 4 437.045765 7001.251465 1 437.059575 17887.949219 2 437.073386 66214.343750 6 437.085471 1695115.125000 152 437.099283 61976.390625 6 437.113095 16111.752930 1 437.126908 7331.308594 1 438.076403 11964.119141 1 438.088529 290120.656250 26 438.102388 10707.562500 1 439.093306 22158.859375 2 439.101997 31447.441406 3 440.105032 6523.773926 1 448.003586 17906.699219 2 455.096982 132059.656250 12 456.100137 20903.562500 2 468.031821 17639.718750 2 490.013230 95287.937500 9 491.016896 13616.996094 1 499.042559 9416.373047 1 505.978269 7106.852539 1 517.034606 14888.623047 1 517.041270 10296.261719 1 517.052376 462338.937500 42 517.067926 14903.899414 1 518.055631 82211.968750 7 519.057341 9702.599609 1 521.951522 67455.531250 6 522.955519 7173.794922 1 526.073850 7329.934082 1 528.053612 30261.371094 3 539.961632 6917.183105 1 542.068065 17430.925781 2 550.035322 38841.078125 3 581.973061 13615.114258 1 664.118652 14419.814453 1 704.184246 6921.457520 1 783.000976 13292.523438 1 783.738322 5978.307617 1 783.767340 24265.238281 2 783.788068 6055.788086 1 783.866842 5840.165039 1 783.895867 9811.663086 1 783.929041 5560.252441 1 783.953923 6229.665039 1 783.970511 7676.104492 1 783.987100 15444.596680 1 784.003689 14524.552734 1 784.028574 11686.763672 1 784.045165 33994.191406 3 784.086644 87292.203125 8 784.115682 322175.625000 29 784.148869 11109288.000000 999 784.177910 307654.312500 28 784.211102 78789.429688 7 784.231847 8697.411133 1 784.244295 37381.906250 3 784.260893 17453.644531 2 784.277491 14905.628906 1 784.285790 8063.596680 1 784.302389 14497.775391 1 784.318989 6375.997070 1 784.327289 6636.825684 1 784.335589 8001.374023 1 784.360489 6321.043457 1 784.377091 5781.433105 1 784.393693 6810.512207 1 784.410295 6518.097168 1 784.530678 22373.175781 2 784.767373 7834.867188 1 785.049886 9811.601563 1 785.087289 27210.523438 2 785.120538 95282.718750 9 785.128851 74319.242188 7 785.149633 3498683.000000 315 785.178729 99579.320313 9 785.216141 23734.761719 2 785.249399 13053.487305 1 785.299289 11266.396484 1 785.536332 6913.062500 1 786.098178 6902.103027 1 786.123163 19947.425781 2 786.152314 781344.000000 70 786.181466 24529.570313 2 787.156916 78236.843750 7 787.173606 12505.230469 1 788.155085 9791.928711 1 806.071099 6145.441895 1 806.097042 12491.349609 1 806.127310 419888.156250 38 806.157581 11898.251953 1 806.607512 5661.729492 1 807.131464 89890.695313 8 808.107113 5953.132813 1 808.133155 14694.806641 1 811.105795 36659.414063 3 811.607926 23400.511719 2 812.110524 7430.867188 1 822.105424 6254.878906 1 828.065118 39816.328125 4 829.069960 10372.738281 1 837.060560 15714.456055 1 838.068074 76906.460938 7 839.068224 22017.964844 2 846.077827 10076.223633 1 868.100739 6336.224121 1 874.045871 10220.096680 1 874.119107 6076.922852 1 884.071159 51073.625000 5 885.075204 14056.754883 1 1005.968137 9805.729492 1 1105.964258 7409.020996 1 1265.985290 6531.438965 1 1365.973638 6015.593262 1 //

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