ACCESSION: MSBNK-NAIST-KNA00250
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 14.649282 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 421.109955
MS$FOCUSED_ION: PRECURSOR_M/Z 439.10

PK$SPLASH: splash10-00di-0019700000-78c46ea4b4f562757e56
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  172.223236 53.556213 2
  173.135101 26.410397 1
  198.157074 32.675869 1
  200.181458 18.787745 1
  201.234497 18.261990 1
  210.213531 14.197322 1
  212.150848 20.183603 1
  224.311295 17.242149 1
  226.232208 39.516254 2
  236.216248 39.702118 2
  243.165710 1997.494263 87
  252.197052 80.938133 4
  254.161438 103.165100 4
  255.227386 23.469490 1
  257.144165 17.608677 1
  267.226959 21.606207 1
  268.178497 17.413826 1
  269.036804 30.566242 1
  272.887360 15.838129 1
  280.189484 146.366760 6
  281.289032 27.480207 1
  295.047455 13.580447 1
  297.229095 846.799194 37
  298.298584 61.123558 3
  309.369293 18.990925 1
  311.252289 118.774666 5
  313.257507 17.672003 1
  323.142670 1642.497192 71
  334.111023 249.594467 11
  341.233459 8586.619141 372
  352.170959 156.658356 7
  359.198975 10009.383789 434
  378.075470 189.640198 8
  379.144745 184.367310 8
  393.162140 28.698660 1
  394.446991 12.561924 1
  396.161957 7122.025391 309
  397.089447 44.447693 2
  403.108002 519.778442 23
  421.109955 23050.730469 999
  422.059631 695.287109 30
  422.897552 21.740675 1
//