ACCESSION: MSBNK-NAIST-KNA00270
RECORD_TITLE: NADH; LC-ESI-ITFT; MS2; m/z:334.07; 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 9.539955 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 325.229187
MS$FOCUSED_ION: PRECURSOR_M/Z 334.07

PK$SPLASH: splash10-004i-0009000000-8ae2aac3c2a4b970d04c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  136.153885 7324.236328 55
  137.103424 363.245789 3
  178.180191 170.471405 1
  232.235626 169.074692 1
  301.210205 887.215820 7
  302.223022 2734.041992 21
  303.210999 287.691284 2
  312.209229 148.797180 1
  316.222382 460.415649 3
  319.203461 2244.082031 17
  320.190826 1063.960815 8
  321.260620 98.897438 1
  325.229187 133126.968750 999
  326.171722 448.515625 3
  327.113068 102.770966 1
  330.268402 157.395859 1
  348.175354 4109.188965 31
  349.317596 276.165710 2
  354.175323 127.365280 1
  372.222046 719.677002 5
  373.139343 81.166290 1
  398.209961 252.544006 2
  400.053802 1023.773071 8
  401.153961 91.131393 1
  416.173920 126.532242 1
  468.254089 142.789978 1
  496.110260 2840.664551 21
  497.177063 468.229645 4
  514.046387 3863.465576 29
  515.142029 615.404968 5
  531.277954 122.717789 1
  532.170227 149.104828 1
//