ACCESSION: MSBNK-NAIST-KNA00782
RECORD_TITLE: NADP+; LC-ESI-ITFT; MS2; m/z:742.07; 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 8.892258 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 620.026062
MS$FOCUSED_ION: PRECURSOR_M/Z 742.07

PK$SPLASH: splash10-00di-0000009000-f9526262833104be0a2e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  408.050659 120.933350 2
  413.244873 32.532501 1
  426.271484 38.482067 1
  602.116272 533.363281 10
  620.026062 53316.625000 999
  620.690552 215.637558 4
  643.923279 39.102703 1
  724.484985 48.880276 1
//