ACCESSION: MSBNK-NAIST-KNA00609
RECORD_TITLE: NADP+; LC-ESI-ITFT; MS2; m/z:540.05; 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 8.911615 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 426.099365
MS$FOCUSED_ION: PRECURSOR_M/Z 540.05

PK$SPLASH: splash10-004i-0027900000-2698f82780d9a823a202
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  158.976913 680.580139 45
  175.022888 207.652740 14
  193.193390 155.475342 10
  210.983063 448.618042 30
  214.161407 44.397697 3
  243.017181 7.860217 1
  255.080429 129.443710 9
  273.102295 5468.980957 365
  291.177887 149.864853 10
  307.018005 13.153759 1
  310.136108 16.522594 1
  328.093140 13722.768555 915
  346.120850 8217.515625 548
  346.995911 12.826571 1
  388.105347 41.255978 3
  400.153564 31.392630 2
  405.092651 204.861160 14
  408.031494 10480.373047 699
  412.373413 16.332508 1
  424.387878 9.614834 1
  426.099365 14976.245117 999
  442.192322 789.822937 53
  459.997498 19.456293 1
  468.211365 14.910967 1
  480.183716 181.026581 12
  492.175903 8.742443 1
  522.104919 364.874146 24
//