MassBank Record: KNA00221



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

ACCESSION: KNA00221
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 14.661962 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 348.069885
PK$SPLASH: splash10-000j-0908600300-e469a62e81691b92bce2 PK$NUM_PEAK: 491 PK$PEAK: m/z int. rel.int. 100.075531 2361.354004 1 100.110713 4232.483887 1 100.111848 271177.593750 66 100.113362 6266.774414 2 100.509596 2563.858887 1 101.095891 4503.099609 1 101.115285 5994.928223 1 102.032385 3750.082520 1 102.033553 215265.281250 52 102.035111 4347.572754 1 102.091007 80877.039063 20 102.092566 2733.320801 1 102.535127 12782.014648 3 103.086257 3786.888184 1 107.069996 14126.625977 3 109.022163 17407.373047 4 109.521199 4632.546387 1 109.977907 2566.084473 1 110.008195 3155.438477 1 110.016041 3043.198730 1 110.018220 6926.181641 2 110.019746 431785.812500 104 110.020836 7846.062500 2 110.021490 8200.559570 2 110.039802 2133.825195 1 110.518193 2281.749512 1 110.520168 2431.966309 1 110.521266 22098.531250 5 111.020036 91675.953125 22 111.521299 3325.111816 1 112.017680 38886.425781 9 112.111568 3458.272461 1 113.016576 3013.784180 1 113.059026 3609.028809 1 113.106725 3976.829590 1 113.963144 14202.777344 3 113.964293 2900.848633 1 114.072836 2267.742188 1 114.090788 3183.179199 1 114.127396 10721.373047 3 116.523841 3089.708984 1 119.013487 2122.701172 1 119.063287 4074.729980 1 121.959429 2378.191406 1 122.963861 12634.996094 3 123.055085 57838.132813 14 125.986481 2178.363281 1 128.106709 50861.039063 12 128.142869 2195.944824 1 129.127203 7084.919434 2 130.007488 3837.798828 1 130.122081 3694.999512 1 130.158817 64745.757813 16 130.491545 16543.279297 4 133.079206 60032.609375 15 133.085295 2149.364746 1 135.101048 8968.271484 2 136.021355 7679.278320 2 136.057919 3280.157227 1 136.061516 70267.992188 17 137.132305 51758.460938 13 137.986490 2395.049316 1 139.497138 2425.798828 1 139.982008 19353.214844 5 139.987326 2698.865234 1 141.958171 7003.458496 2 142.122204 3782.347168 1 142.158694 2725.743164 1 144.982190 2580.099121 1 145.132998 3227.439941 1 149.023248 150045.828125 36 149.025653 2597.541504 1 149.951554 2193.113281 1 149.954675 2250.764648 1 149.966469 6757.874512 2 150.026151 3456.830078 1 151.005209 2139.069824 1 151.035005 3207.180176 1 151.096379 27246.466797 7 154.990068 57913.140625 14 155.142891 68330.640625 17 156.145638 2207.875488 1 157.133580 3240.958984 1 158.000302 3169.089844 1 158.002552 99265.015625 24 158.089621 2679.508301 1 158.096003 87195.125000 21 158.117032 2345.079102 1 158.961247 42241.703125 10 159.099511 4448.017090 1 159.103680 3525.739258 1 159.112399 7754.121094 2 161.002966 2167.690918 1 161.110679 5673.990723 1 161.116859 3299.350586 1 161.132698 2258.379395 1 162.997765 69390.234375 17 163.130310 4154.374023 1 163.132671 286670.093750 69 163.135820 4525.962891 1 163.138969 2442.885742 1 163.998385 2303.211426 1 164.135727 7771.038086 2 165.136839 2408.643555 1 167.012526 9838.433594 2 167.033727 25348.808594 6 168.123257 4063.615234 1 169.977345 2220.062012 1 170.096285 131767.703125 32 171.100077 6966.641602 2 171.110223 6116.093262 1 171.133478 2326.544922 1 171.138553 57419.878906 14 171.140244 4468.061523 1 171.141936 11247.291016 3 171.143205 7323.980957 2 171.146165 26081.140625 6 171.149125 1859282.375000 450 171.151240 30314.386719 7 171.152509 30115.201172 7 171.154201 4678.823242 1 171.155892 9552.459961 2 171.157161 4849.536133 1 171.158853 4576.032715 1 171.188041 7035.540527 2 171.265911 3220.626465 1 172.132828 2284.916992 1 172.140933 3896.375000 1 172.145626 5700.485352 1 172.152452 131772.109375 32 172.155439 3004.700195 1 172.169092 14438.688477 3 173.029557 2322.537598 1 173.078147 10178.583984 2 173.155159 2669.139648 1 174.087228 2130.476074 1 174.120206 3558.307129 1 174.121508 3429.441406 1 174.124980 10218.446289 2 174.127584 817454.437500 198 174.129754 13357.693359 3 174.131056 12858.487305 3 174.134528 4803.454590 1 174.167520 3167.752441 1 175.035155 2241.332031 1 175.089406 37870.835938 9 175.130548 73126.250000 18 176.012896 4208.487305 1 176.093199 2521.085449 1 176.142644 4276.964844 1 178.034839 24325.066406 6 178.036634 4046.279297 1 179.063653 200310.281250 48 179.065916 2332.737793 1 180.066718 5769.632813 1 180.158947 4826.464355 1 180.989441 2082.553223 1 181.058907 3534.208496 1 182.984796 108874.546875 26 183.988506 2217.065430 1 184.466484 2078.819336 1 184.467904 2539.332031 1 184.985290 3001.646484 1 185.114619 22766.728516 6 186.184865 46471.449219 11 186.955984 34281.378906 8 187.123159 7937.191406 2 187.126060 550351.187500 133 187.129928 7667.342773 2 187.133797 3353.515625 1 188.128987 28333.707031 7 188.143122 3117.297363 1 188.997594 5502.650391 1 189.121821 8749.343750 2 189.995837 4747.309570 1 190.049767 2381.949219 1 190.158191 3616.340820 1 190.978577 6334.930664 2 190.992536 149049.312500 36 191.995591 3750.950684 1 192.975678 2908.959473 1 192.989350 4931.310059 1 193.066853 3522.799805 1 194.116962 21720.675781 5 194.974441 3239.155273 1 195.087107 7783.711914 2 195.122110 35360.601563 9 195.993002 3574.860840 1 196.125747 2106.510254 1 196.153765 2307.001953 1 198.184317 3017.302734 1 199.028604 31012.960938 7 199.176656 4080.678223 1 199.180373 340268.843750 82 199.183028 2777.044922 1 199.184621 5167.461914 1 199.987228 22697.123047 5 200.183421 22554.242188 5 200.200542 2377.274414 1 204.137860 4209.290039 1 207.094940 2343.027832 1 208.190213 3973.904785 1 212.148906 2172.567871 1 214.215434 3655.398438 1 215.157172 8800.182617 2 216.027148 2478.171387 1 216.173558 2605.722168 1 217.104082 23629.238281 6 218.153176 2602.284180 1 219.122867 2650.987305 1 220.111375 72055.421875 17 221.114659 4998.738770 1 222.111688 10892.151367 3 223.062608 6290.911621 2 223.116735 2647.934570 1 224.127351 9116.460938 2 225.195268 5776.894043 1 226.158371 21628.515625 5 226.215557 2173.891602 1 227.982221 4667.577148 1 228.194985 2487.399902 1 228.231451 20517.042969 5 232.169093 5003.353027 1 233.173966 67481.445313 16 234.177930 3949.584473 1 239.147498 2222.426270 1 240.179785 7173.736816 2 240.231117 2244.453613 1 243.087108 2874.890137 1 253.163818 8339.416016 2 255.155217 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