ACCESSION: MSBNK-NAIST-KNA00612
RECORD_TITLE: FAD; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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 MS
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$CHROMATOGRAPHY: RETENTION_TIME 14.751005 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 784.148376
PK$SPLASH: splash10-001i-0000100900-3fa06e95a08035c3f2e3
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
112.985508 7671.740723 1
134.047155 26641.171875 2
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150.979901 10466.783203 1
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181.993693 13900.288086 1
192.990400 10052.314453 1
195.005833 54872.910156 5
199.000980 30350.460938 3
211.000984 29436.597656 3
213.016565 16168.219727 1
241.067891 6737.674316 1
241.072841 110254.101563 10
242.075900 12168.919922 1
255.082359 10261.912109 1
255.088516 206862.843750 19
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260.956199 28286.363281 3
272.956594 89112.062500 8
274.972461 26046.507813 2
328.044651 60473.601563 5
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347.066106 5805.389160 1
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376.069355 7920.218750 1
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//
