ACCESSION: MSBNK-NAIST-KNA00269
RECORD_TITLE: NADH; LC-ESI-ITFT; MS2; m/z:333.57; POS
DATE: 2016.01.19 (Created 2009.11.17, 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 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 9.532405 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 325.101807
MS$FOCUSED_ION: PRECURSOR_M/Z 333.57

PK$SPLASH: splash10-004i-0009000000-df110caf444b1ec1b194
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  136.035339 7945.971191 61
  178.071075 226.414215 2
  232.107117 255.578232 2
  301.172546 1238.421387 10
  302.148865 2709.613525 21
  312.180664 196.883011 2
  316.225616 544.119934 4
  319.121033 2821.853760 22
  320.212280 928.497314 7
  321.332001 67.330124 1
  325.101807 129436.367188 999
  326.924652 102.948997 1
  328.091736 67.728653 1
  348.100616 5211.561035 40
  354.085968 289.344727 2
  372.199066 967.207275 7
  398.200714 580.606018 4
  400.129486 1250.436890 10
  415.504242 67.655258 1
  416.202972 173.373291 1
  468.085419 133.792358 1
  496.167145 3847.778809 30
  514.056030 5438.601563 42
  515.198181 84.372215 1
  531.071960 224.877548 2
  531.971008 131.458710 1
  542.219543 73.661652 1
//