ACCESSION: MSBNK-NAIST-KNA00619
RECORD_TITLE: NADH; LC-ESI-ITFT; MS2; m/z:665.12; 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$NAME: NADH
CH$NAME: DPNH
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₉N₇O₁₄P₂
CH$EXACT_MASS: 665.12477
CH$SMILES: NC(=O)C(C5)=CN(C=C5)[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](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3)1
CH$IUPAC: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
CH$LINK: CAS 58-68-4
CH$LINK: CHEBI 16908
CH$LINK: KEGG C00004
CH$LINK: KNAPSACK C00019343
CH$LINK: NIKKAJI J213.546I
CH$LINK: PUBCHEM 3306
CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N
CH$LINK: COMPTOX DTXSID30889320

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 9.568987 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 408.031250
MS$FOCUSED_ION: PRECURSOR_M/Z 665.12

PK$SPLASH: splash10-052b-0019600000-dde38bab2d26382e8cb6
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  211.184097 74.746086 7
  211.974213 16.084328 2
  214.194687 16.118223 2
  246.174988 5.840418 1
  255.039764 20.747780 2
  256.997314 10.506316 1
  272.960876 1829.569702 183
  274.014740 307.775604 31
  281.351166 8.662876 1
  299.188904 237.176071 24
  300.218323 109.686684 11
  307.208862 7.777174 1
  317.287933 119.106026 12
  318.190491 41.025223 4
  328.117615 1206.783447 121
  329.202393 474.503418 47
  333.492554 5.839814 1
  335.137695 382.574951 38
  336.195313 175.013901 18
  346.152771 2906.524658 291
  347.235107 1295.302612 130
  379.287964 22.477734 2
  397.053894 9190.603516 919
  398.078308 4377.459961 438
  400.150879 35.590874 4
  401.122986 12.842010 1
  408.031250 9988.778320 999
  409.067444 4185.900879 419
  415.064331 34.193592 3
  415.986755 11.060809 1
  426.102295 153.130035 15
  427.045654 108.866974 11
  431.138000 10.595520 1
  432.101685 32.225044 3
  468.356812 10.585471 1
  469.049622 24.532318 2
  498.024597 94.058311 9
  499.118835 42.878433 4
  511.013123 6.398993 1
  512.363708 9.480028 1
  529.115417 99.268555 10
  530.085693 60.000572 6
  535.213440 5.829213 1
  566.359375 99.091049 10
  567.349060 104.964012 10
  584.263794 5.837819 1
  585.290894 57.766930 6
  622.371338 20.357094 2
  646.480286 11.727463 1
  647.250122 9.600249 1
//