MassBank Record: KNA00223



 FAD; LC-ESI-ITFT; MS2; m/z:439.10; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00223
RECORD_TITLE: FAD; LC-ESI-ITFT; MS2; m/z:439.10; 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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$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 14.675383 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 421.228760 MS$FOCUSED_ION: PRECURSOR_M/Z 439.10
PK$SPLASH: splash10-00di-0019800000-00ad56b6b6a3bb4516e6 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 157.134857 9.727487 1 172.160004 43.152920 3 173.068268 9.030088 1 178.080658 10.420561 1 198.161713 23.364527 2 200.272278 35.204395 2 212.179138 16.806482 1 218.122559 11.260308 1 224.269028 18.703131 1 226.173828 26.402039 2 243.129211 1288.203125 87 244.378235 10.001200 1 252.183380 43.429710 3 253.223358 8.715174 1 254.240601 25.021589 2 255.237305 28.780771 2 257.177185 8.712160 1 267.152008 17.046326 1 268.105560 31.709621 2 269.198944 15.122709 1 270.367401 8.558035 1 272.234589 8.036455 1 280.134155 88.275627 6 283.228088 19.616074 1 285.244446 15.948500 1 297.138397 533.178406 36 298.318726 48.881294 3 299.380920 13.696730 1 311.216370 54.523090 4 313.416077 14.271355 1 323.270813 950.609680 64 334.282288 123.455795 8 341.174622 5144.641113 347 341.791199 24.678074 2 351.582062 22.896173 2 352.307373 76.687332 5 359.215485 6088.278809 410 377.090118 17.016388 1 378.258820 181.057877 12 379.175323 108.080757 7 394.316376 14.363048 1 396.202179 4285.127930 289 397.223938 24.941961 2 403.226593 300.664001 20 421.228760 14830.052734 999 422.246796 428.679810 29 //