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MassBank Record: KNA00224

FAD; LC-ESI-ITFT; MS2; m/z:786.16; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00224
RECORD_TITLE: FAD; LC-ESI-ITFT; MS2; m/z:786.16; 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 14.679837 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 348.144958
MS$FOCUSED_ION: PRECURSOR_M/Z 786.16

PK$SPLASH: splash10-000b-0009400000-667064ca470a5c341974
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  243.108643 30.308750 5
  250.347839 3.823550 1
  267.865356 3.581381 1
  297.284515 7.203661 1
  323.392822 11.271567 2
  334.100281 23.360140 4
  341.261841 38.457909 6
  348.144958 6189.087891 999
  352.340668 5.127794 1
  359.369537 79.551788 13
  396.071350 75.040436 12
  403.268372 15.276316 2
  421.172485 161.041855 26
  422.237488 35.047272 6
  428.021240 19.624605 3
  428.629211 8.950803 1
  439.154541 3266.679199 527
  612.882019 6.855721 1
  743.276550 3.821146 1
  769.139343 31.946892 5
//

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