ACCESSION: MSBNK-NAIST-KNA00644
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$CHROMATOGRAPHY: RETENTION_TIME 14.699602 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 784.147705
PK$SPLASH: splash10-001i-0000100900-78554afbc26abe26af35
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
134.046862 44252.464844 3
138.979783 16657.011719 1
150.979901 11815.681641 1
158.924946 63000.167969 4
162.979942 47945.917969 3
176.935622 17938.562500 1
180.982997 8794.143555 1
180.986677 21991.193359 1
180.990357 680349.312500 39
180.994498 18889.562500 1
181.993693 20577.890625 1
195.005833 83269.070313 5
199.000450 42104.613281 2
211.000404 53977.832031 3
213.015978 16053.365234 1
241.072134 191132.984375 11
242.075900 18232.748047 1
255.087747 335299.000000 19
256.091343 39801.136719 2
260.956199 40830.773438 2
272.956594 136371.375000 8
274.971599 41517.519531 2
328.044651 109812.328125 6
329.048253 9477.515625 1
346.034955 23306.218750 1
346.044684 50608.714844 3
346.054414 2199528.250000 127
346.065360 46211.722656 3
346.075091 20689.390625 1
347.051447 30547.654297 2
347.057555 234427.625000 14
348.058929 20293.585938 1
376.069355 11130.143555 1
407.985031 10094.930664 1
407.997487 22669.640625 1
408.009943 1152202.625000 66
408.023957 22038.875000 1
408.036415 9112.494141 1
409.014549 121071.421875 7
410.015027 14359.606445 1
419.075041 61506.285156 4
420.078518 9129.361328 1
426.021226 68913.390625 4
436.926682 8690.306641 1
437.042313 8721.137695 1
437.057849 24620.175781 1
437.071660 58870.402344 3
437.085471 2842326.000000 164
437.101009 51190.449219 3
437.113095 20868.183594 1
438.074670 10999.545898 1
438.088529 502278.718750 29
439.091567 41281.339844 2
439.100259 48622.871094 3
448.003586 20521.968750 1
455.096982 212037.015625 12
456.100137 35152.832031 2
468.031821 14870.736328 1
490.013230 131947.187500 8
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517.072368 12862.790039 1
518.055631 126965.718750 7
519.057341 13015.720703 1
521.951522 92764.812500 5
526.073850 9467.528320 1
528.053612 44534.644531 3
539.961632 12435.639648 1
542.068065 30096.720703 2
550.035322 42141.535156 2
581.973061 17372.201172 1
704.180715 9560.035156 1
783.000976 19840.324219 1
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783.904161 10589.906250 1
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783.945629 13745.403320 1
783.962217 12762.682617 1
783.987100 16198.240234 1
783.995395 11330.172852 1
784.007837 14754.135742 1
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784.045165 47284.832031 3
784.082496 110939.890625 6
784.115682 270173.187500 16
784.148869 17317562.000000 999
784.186208 230640.234375 13
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784.277491 9824.184570 1
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784.294090 19104.427734 1
784.302389 12126.082031 1
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784.763219 12165.864258 1
785.045730 15775.160156 1
785.083133 36260.066406 2
785.116382 73062.890625 4
785.149633 5587298.500000 322
785.178729 63572.406250 4
785.187043 72396.890625 4
785.216141 32192.886719 2
785.249399 15821.089844 1
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785.532172 12306.055664 1
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786.152314 1272558.500000 73
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806.105690 11983.727539 1
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846.073178 9617.700195 1
884.071159 47753.121094 3
885.075204 18283.285156 1
1265.976780 8668.802734 1
//
