ACCESSION: MSBNK-NAIST-KNA00401
RECORD_TITLE: NADP+; LC-ESI-ITFT; MS2; m/z:372.55; 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 8.870105 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 604.009033
MS$FOCUSED_ION: PRECURSOR_M/Z 372.55

PK$SPLASH: splash10-0uk9-0301109000-86eb9dcd24b0ebb723e0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  123.014877 47212.015625 504
  136.105560 1941.364014 21
  177.196609 121.020706 1
  193.172653 101.941345 1
  218.831970 93.160416 1
  232.185760 1172.343628 13
  273.186066 184.164352 2
  312.367432 111.660416 1
  313.089783 66.759262 1
  330.241882 346.453979 4
  335.089417 246.087967 3
  354.986328 145.167908 2
  363.595734 17895.824219 191
  364.578949 59.183880 1
  366.096161 146.259293 2
  371.681671 54.413197 1
  409.978119 5493.140625 59
  428.306976 109.184456 1
  468.949310 925.768005 10
  486.308075 106.232666 1
  486.978729 262.763000 3
  490.154480 8429.855469 90
  506.201843 825.477722 9
  508.050720 2759.685791 29
  524.000549 136.841614 1
  586.181335 1826.594849 20
  587.361267 61.820957 1
  590.882507 183.682068 2
  604.009033 93556.835938 999
  604.805420 409.503113 4
  609.045227 1092.942139 12
  610.295532 121.394928 1
  621.520386 2731.853516 29
  622.157043 28735.484375 307
  623.245178 158.090515 2
  726.382874 56.381680 1
//