ACCESSION: MSBNK-NAIST-KNA00223
RECORD_TITLE: FAD; LC-ESI-ITFT; MS2; m/z:439.10; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//