ACCESSION: MSBNK-NAIST-KNA00780
RECORD_TITLE: NADP+; 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$NAME: NADP+
CH$NAME: NADP
CH$NAME: Nicotinamide adenine dinucleotide phosphate
CH$NAME: beta-Nicotinamide adenine dinucleotide phosphate
CH$NAME: TPN
CH$NAME: Triphosphopyridine nucleotide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C21H29N7O17P3+
CH$EXACT_MASS: 744.08328
CH$SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
CH$IUPAC: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
CH$LINK: CAS
53-59-8
CH$LINK: CHEBI
18009
CH$LINK: KEGG
C00006
CH$LINK: NIKKAJI
J247.824B
CH$LINK: PUBCHEM
CID:5886
CH$LINK: INCHIKEY
XJLXINKUBYWONI-NNYOXOHSSA-O
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.881773 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 620.019409
PK$SPLASH: splash10-00dl-0000109700-54a270e07c4ae072fb07
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
134.046862 84342.890625 2
150.979901 37191.394531 1
158.924946 583415.000000 16
169.233637 24441.267578 1
174.979931 438335.031250 12
176.935622 89003.898438 2
192.989893 83164.710938 2
211.000404 51782.925781 1
214.012724 44782.820313 1
215.055208 20240.376953 1
254.946176 251833.640625 7
272.949778 45943.976563 1
272.956594 1996012.750000 53
272.960854 32892.628906 1
272.964262 37346.769531 1
273.959604 83328.085938 2
274.960401 22874.978516 1
290.966890 576656.750000 15
291.970011 19360.535156 1
310.033994 84297.492188 2
328.044651 332174.593750 9
329.048253 36020.988281 1
334.911669 35402.078125 1
338.987499 514813.281250 14
346.054414 128420.882813 3
352.922129 124329.328125 3
370.933558 60637.757813 2
386.988163 21501.480469 1
390.000167 125372.242188 3
407.868287 21964.277344 1
407.983475 35465.082031 1
407.997487 94104.906250 3
408.009943 4925652.500000 131
408.025515 85195.718750 2
408.036415 29423.796875 1
409.014549 524148.937500 14
410.015027 46273.246094 1
426.007936 21713.720703 1
426.021226 1567514.250000 42
426.029533 23740.644531 1
426.036179 21343.324219 1
427.024762 152275.640625 4
466.954751 69064.476563 2
469.966102 81940.859375 2
484.964077 760327.937500 20
485.968454 83368.210938 2
486.969865 26301.146484 1
487.976410 379394.750000 10
488.979950 37195.218750 1
505.986870 535196.250000 14
506.990427 52923.437500 1
522.041650 310851.468750 8
523.045908 40785.917969 1
540.032755 21599.660156 1
540.054094 1307586.250000 35
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558.062450 247345.046875 7
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602.009011 1116593.250000 30
603.014905 117401.312500 3
604.014907 24861.138672 1
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619.889516 20558.753906 1
619.898264 34312.558594 1
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619.942006 107303.515625 3
619.950754 75334.937500 2
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619.968253 239438.625000 6
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620.020752 37573388.000000 999
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620.058673 86055.304688 2
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620.826581 49363.773438 1
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620.999045 124271.953125 3
621.022436 7202846.000000 192
621.048752 101469.726563 3
621.069221 36745.769531 1
621.291522 21401.628906 1
622.000171 22145.714844 1
622.023618 1616022.125000 43
622.049997 20723.640625 1
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624.027368 19079.947266 1
638.027161 130720.890625 3
639.033135 31660.687500 1
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663.934382 40583.093750 1
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742.101858 406768.687500 11
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743.004061 45829.031250 1
743.038499 98199.539063 3
743.069113 7737448.500000 206
743.095902 87485.812500 2
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743.122693 44193.210938 1
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745.074623 172836.375000 5
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1047.048550 21943.394531 1
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1114.610351 179505.140625 5
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1238.123042 91556.539063 2
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//
