ACCESSION: MSBNK-NAIST-KNA00608
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$CHROMATOGRAPHY: RETENTION_TIME 8.896762 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 620.019592
PK$SPLASH: splash10-00dl-0000229600-ae5ab93472797a409898
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
134.047155 86008.398438 3
150.979901 34255.925781 1
158.921918 15556.982422 1
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158.928353 14902.091797 1
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174.979931 386445.000000 14
176.935622 72592.820313 3
192.990400 78035.398438 3
211.000404 75389.960938 3
214.012724 36704.511719 1
254.946176 214209.875000 8
272.942110 15228.845703 1
272.949778 41635.160156 1
272.956594 1842604.125000 65
272.964262 36433.195313 1
272.971930 17207.832031 1
273.959604 69669.867188 2
274.960401 22721.912109 1
275.016401 24893.585938 1
290.966890 504039.406250 18
291.970953 16014.316406 1
310.033994 79479.804688 3
328.044651 447989.343750 16
329.048253 44147.378906 2
334.911669 27753.255859 1
346.055630 357827.000000 13
347.058776 30128.000000 1
352.922129 95075.023438 3
370.933558 39868.394531 1
383.999544 30602.855469 1
386.988163 19260.921875 1
390.000167 84318.250000 3
401.996867 25314.986328 1
402.010573 1531437.250000 54
402.024279 25173.187500 1
403.012960 117909.742188 4
404.014498 18311.808594 1
404.998215 14610.730469 1
407.983475 25176.970703 1
407.997487 41970.734375 1
408.011501 4058066.250000 143
408.025515 64550.195313 2
408.037972 31982.832031 1
409.014549 415269.875000 15
410.015027 43660.093750 2
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619.994502 398396.781250 14
620.020752 28294488.000000 999
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744.072772 1055072.000000 37
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//
