MassBank Record: KNA00647



 FAD; LC-ESI-ITFT; MS2; m/z:785.15; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00647
RECORD_TITLE: FAD; LC-ESI-ITFT; MS2; m/z:785.15; NEG
DATE: 2016.01.19 (2009.11.19, 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 NEGATIVE 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 14.711223 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 437.111755 MS$FOCUSED_ION: PRECURSOR_M/Z 785.15
PK$SPLASH: splash10-000i-0003900000-db784762434fac3d351f PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 241.217514 1127.278564 7 255.238220 495.182098 3 273.135559 113.005859 1 346.220612 59799.347656 355 347.279175 934.173706 6 408.257202 1539.703613 9 419.344849 499.507874 3 437.111755 168174.812500 999 438.222107 3709.676758 22 455.191528 475.238586 3 517.089844 4762.368652 28 518.124268 103.214180 1 528.119995 223.489319 1 542.236328 1034.007690 6 543.337036 93.374886 1 686.256287 200.827530 1 766.253662 607.344727 4 //