ACCESSION: MSBNK-NAIST-KNA00251
RECORD_TITLE: FAD; LC-ESI-ITFT; MS2; m/z:786.17; 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 14.653723 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 348.140839
MS$FOCUSED_ION: PRECURSOR_M/Z 786.17

PK$SPLASH: splash10-000b-0009400000-94b845d2c8d082b9484c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  243.078430 23.355873 3
  250.210236 11.235916 1
  290.335602 6.436347 1
  305.330688 5.189205 1
  306.954315 5.784424 1
  323.111572 21.474039 2
  334.164551 18.937603 2
  341.138062 57.257687 6
  348.140839 9306.584961 999
  359.313843 95.869690 10
  379.116028 15.615717 2
  396.233032 79.937195 9
  403.068726 29.600338 3
  421.163940 233.569687 25
  422.133362 52.263470 6
  428.185974 14.698370 2
  439.138245 4702.695801 505
  439.759705 11.765095 1
  519.113342 4.664974 1
  535.292419 10.230854 1
  743.160095 8.834569 1
  767.989502 9.980615 1
  769.132263 57.504494 6
//