ACCESSION: MSBNK-NAIST-KNA00667
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 9.526467 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 408.050110
MS$FOCUSED_ION: PRECURSOR_M/Z 665.12

PK$SPLASH: splash10-052b-0019600000-6e4be75b58a11272b781
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  193.237411 102.933701 1
  211.308899 1169.479370 7
  214.247070 346.284698 2
  255.321136 302.911743 2
  273.169067 29579.818359 169
  274.297974 894.715210 5
  291.243713 163.161850 1
  299.277344 4312.225098 25
  300.371002 419.463165 2
  310.408142 244.537857 1
  317.250916 1955.310913 11
  328.269836 22227.564453 127
  329.405090 1982.571533 11
  335.336548 6928.490723 40
  336.379852 550.492615 3
  346.278503 51468.281250 294
  347.354736 3475.169678 20
  379.350098 160.576309 1
  397.159485 167415.125000 958
  398.209167 11917.786133 68
  399.540283 127.076088 1
  400.287415 1113.950806 6
  401.349548 102.339767 1
  408.050110 174618.515625 999
  409.026733 11636.644531 67
  415.133545 761.342102 4
  426.131409 3212.663818 18
  427.156738 127.505249 1
  431.122437 674.006042 4
  442.100708 108.430626 1
  468.073486 590.429382 3
  498.120972 2107.184570 12
  499.162903 99.441132 1
  511.060486 90.052185 1
  529.026855 2434.614746 14
  530.092834 189.902832 1
  540.157288 97.518410 1
  548.153137 99.206856 1
  566.226990 2557.730469 15
  567.262207 359.743378 2
  584.267822 790.692871 5
  585.364685 194.460510 1
  621.144958 238.746735 1
  646.266785 299.314087 2
//