ACCESSION: MSBNK-NAIST-KNA00402
RECORD_TITLE: NADP+; LC-ESI-ITFT; MS2; m/z:373.05; POS
DATE: 2016.01.19 (Created 2009.11.18, 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 8.877492 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 604.138733
MS$FOCUSED_ION: PRECURSOR_M/Z 373.05

PK$SPLASH: splash10-0uk9-0301009000-b3e8d304dfdc4711e0ce
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  122.970047 48611.839844 542
  124.026672 1811.561890 20
  136.043961 2263.069824 25
  219.091827 77.425522 1
  232.263763 1466.453857 16
  233.307343 96.186935 1
  272.953613 145.202774 2
  312.207916 126.374115 1
  330.080719 85.853775 1
  335.176453 436.910980 5
  363.647888 17593.632813 196
  364.641510 174.454285 2
  365.595825 77.415314 1
  366.388580 81.221764 1
  368.476166 48.511730 1
  372.194519 90.113785 1
  392.456512 61.516052 1
  410.093933 3731.109131 42
  411.208099 177.374832 2
  414.966064 60.404144 1
  428.164520 287.918976 3
  450.600006 77.992645 1
  469.015442 797.523499 9
  470.009003 143.813583 2
  486.943634 255.877029 3
  490.135437 8414.973633 94
  491.104828 723.345703 8
  506.242828 757.054138 8
  507.946930 2169.265869 24
  508.989532 353.277161 4
  524.315369 117.920433 1
  586.017517 1355.303711 15
  587.144714 148.683472 2
  591.021973 81.919128 1
  604.138733 89678.851563 999
  605.158386 9155.916016 102
  609.138123 641.129700 7
  621.975281 33850.046875 377
  623.091858 4519.903320 50
//