MassBank Record: KNA00644



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

ACCESSION: KNA00644
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
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 14.699602 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 784.147705
PK$SPLASH: splash10-001i-0000100900-78554afbc26abe26af35 PK$NUM_PEAK: 139 PK$PEAK: m/z int. rel.int. 134.046862 44252.464844 3 138.979783 16657.011719 1 150.979901 11815.681641 1 158.924946 63000.167969 4 162.979942 47945.917969 3 176.935622 17938.562500 1 180.982997 8794.143555 1 180.986677 21991.193359 1 180.990357 680349.312500 39 180.994498 18889.562500 1 181.993693 20577.890625 1 195.005833 83269.070313 5 199.000450 42104.613281 2 211.000404 53977.832031 3 213.015978 16053.365234 1 241.072134 191132.984375 11 242.075900 18232.748047 1 255.087747 335299.000000 19 256.091343 39801.136719 2 260.956199 40830.773438 2 272.956594 136371.375000 8 274.971599 41517.519531 2 328.044651 109812.328125 6 329.048253 9477.515625 1 346.034955 23306.218750 1 346.044684 50608.714844 3 346.054414 2199528.250000 127 346.065360 46211.722656 3 346.075091 20689.390625 1 347.051447 30547.654297 2 347.057555 234427.625000 14 348.058929 20293.585938 1 376.069355 11130.143555 1 407.985031 10094.930664 1 407.997487 22669.640625 1 408.009943 1152202.625000 66 408.023957 22038.875000 1 408.036415 9112.494141 1 409.014549 121071.421875 7 410.015027 14359.606445 1 419.075041 61506.285156 4 420.078518 9129.361328 1 426.021226 68913.390625 4 436.926682 8690.306641 1 437.042313 8721.137695 1 437.057849 24620.175781 1 437.071660 58870.402344 3 437.085471 2842326.000000 164 437.101009 51190.449219 3 437.113095 20868.183594 1 438.074670 10999.545898 1 438.088529 502278.718750 29 439.091567 41281.339844 2 439.100259 48622.871094 3 448.003586 20521.968750 1 455.096982 212037.015625 12 456.100137 35152.832031 2 468.031821 14870.736328 1 490.013230 131947.187500 8 491.016896 12416.557617 1 499.040452 12446.094727 1 517.034606 14166.779297 1 517.052376 801139.437500 46 517.072368 12862.790039 1 518.055631 126965.718750 7 519.057341 13015.720703 1 521.951522 92764.812500 5 526.073850 9467.528320 1 528.053612 44534.644531 3 539.961632 12435.639648 1 542.068065 30096.720703 2 550.035322 42141.535156 2 581.973061 17372.201172 1 704.180715 9560.035156 1 783.000976 19840.324219 1 783.763194 37741.226563 2 783.904161 10589.906250 1 783.929041 14744.295898 1 783.945629 13745.403320 1 783.962217 12762.682617 1 783.987100 16198.240234 1 783.995395 11330.172852 1 784.007837 14754.135742 1 784.016132 13698.332031 1 784.045165 47284.832031 3 784.082496 110939.890625 6 784.115682 270173.187500 16 784.148869 17317562.000000 999 784.186208 230640.234375 13 784.215251 104010.734375 6 784.235997 20255.007813 1 784.248445 40069.003906 2 784.269192 17775.507813 1 784.277491 9824.184570 1 784.285790 11382.946289 1 784.294090 19104.427734 1 784.302389 12126.082031 1 784.318989 11475.188477 1 784.327289 11723.098633 1 784.343889 18575.871094 1 784.360489 17086.447266 1 784.377091 9768.236328 1 784.530678 36070.093750 2 784.763219 12165.864258 1 785.045730 15775.160156 1 785.083133 36260.066406 2 785.116382 73062.890625 4 785.149633 5587298.500000 322 785.178729 63572.406250 4 785.187043 72396.890625 4 785.216141 32192.886719 2 785.249399 15821.089844 1 785.295131 21794.468750 1 785.532172 12306.055664 1 786.118999 18186.904297 1 786.152314 1272558.500000 73 786.173136 25083.640625 1 786.181466 17385.716797 1 786.189795 15865.699219 1 787.156916 114040.179688 7 787.173606 15091.752930 1 788.155085 12341.193359 1 806.105690 11983.727539 1 806.127310 461407.125000 27 807.131464 111830.351563 6 808.133155 18410.927734 1 811.105795 53175.531250 3 811.607926 34153.535156 2 812.110524 14942.765625 1 815.109554 12883.472656 1 828.065118 39384.382813 2 829.069960 11973.181641 1 837.060560 16552.916016 1 838.068074 105126.273438 6 839.068224 28838.630859 2 846.073178 9617.700195 1 884.071159 47753.121094 3 885.075204 18283.285156 1 1265.976780 8668.802734 1 //