ACCESSION: MSBNK-NAIST-KNA00666
RECORD_TITLE: NADH; LC-ESI-ITFT; MS2; m/z:664.12; 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 9.523295 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 397.128845
MS$FOCUSED_ION: PRECURSOR_M/Z 664.12

PK$SPLASH: splash10-052b-0019600000-3f53ee0ee83058398c50
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  211.153351 1369.908691 9
  214.112732 133.503387 1
  245.195496 95.373169 1
  255.043457 263.628723 2
  273.070313 26377.689453 168
  281.227356 79.504898 1
  291.229492 158.797394 1
  299.185120 3469.809570 22
  306.938110 117.936287 1
  310.225342 158.598572 1
  317.238403 1862.175537 12
  328.113342 22992.857422 147
  335.145813 6380.330078 41
  336.065216 78.992752 1
  346.206116 47617.000000 304
  379.136169 128.731674 1
  397.128845 156591.218750 999
  400.219666 955.869629 6
  408.077576 155190.328125 990
  409.179443 92.497849 1
  415.051147 1158.933105 7
  426.101990 3253.136230 21
  431.262268 578.032715 4
  468.248413 342.470215 2
  498.172485 1607.888184 10
  511.032837 159.125305 1
  529.123413 1892.246094 12
  540.362122 85.868622 1
  548.275330 107.987045 1
  566.179321 2036.052002 13
  584.314941 1057.141846 7
  621.148376 140.146210 1
  646.035339 345.878540 2
//