MassBank Record: KNA00613



 FAD; LC-ESI-ITFT; MS2; m/z:437.09; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00613
RECORD_TITLE: FAD; LC-ESI-ITFT; MS2; m/z:437.09; 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 14.767588 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 180.972260 MS$FOCUSED_ION: PRECURSOR_M/Z 437.09
PK$SPLASH: splash10-001i-0920000000-49c9d4fb9b57a59f45a5 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 135.031677 13.012693 5 162.899017 315.146332 123 180.972260 2565.880371 999 195.009674 660.744629 257 198.216949 14.698523 6 241.062531 824.559509 321 243.072540 156.061646 61 255.156952 56.192116 22 297.179993 18.066813 7 339.170837 269.473511 105 394.307190 28.799625 11 419.217285 134.982941 53 //