ACCESSION: MSBNK-NAIST-KNA00664
RECORD_TITLE: NADH; LC-ESI-ITFT; MS; 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 9.514767 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 664.115540

PK$SPLASH: splash10-03di-0002109000-2c6e93ae322925709ad2
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  134.046862 216798.265625 12
  134.049208 9915.619141 1
  138.979783 15391.446289 1
  150.979901 41982.113281 2
  158.921918 10793.826172 1
  158.924946 332704.218750 18
  158.927974 13448.109375 1
  174.979493 60176.726563 3
  176.935177 54869.375000 3
  191.019019 26678.699219 1
  192.989893 47591.761719 3
  211.000404 100453.718750 5
  230.945855 12567.547852 1
  245.032320 9456.337891 1
  254.945407 18063.126953 1
  272.949778 14194.907227 1
  272.956594 601800.500000 33
  272.963410 17921.312500 1
  273.959604 22126.421875 1
  299.042642 173666.375000 9
  300.046605 19431.355469 1
  310.033994 19317.720703 1
  317.053984 100993.164063 5
  318.056828 11838.820313 1
  328.034548 17819.931641 1
  328.044651 862015.750000 47
  328.053631 23835.238281 1
  329.041487 13026.464844 1
  329.047125 83933.257813 5
  335.064574 338116.906250 18
  335.073844 9438.706055 1
  336.066830 38284.972656 2
  346.033739 14889.292969 1
  346.043468 37589.460938 2
  346.054414 1749867.500000 95
  346.064144 43967.269531 2
  346.073875 12585.005859 1
  347.051447 21990.777344 1
  347.057555 162342.625000 9
  348.057702 13940.577148 1
  379.008909 15554.652344 1
  396.982556 10577.583008 1
  396.994511 20387.427734 1
  397.007961 54362.218750 3
  397.019918 2523548.000000 137
  397.031875 62451.171875 3
  397.043832 17265.873047 1
  398.023188 283720.562500 15
  399.024242 34503.953125 2
  407.983475 17276.931641 1
  407.997487 60511.351563 3
  408.009943 2407247.250000 130
  408.022400 56730.941406 3
  408.034858 16315.112305 1
  409.012986 238424.078125 13
  410.015027 32470.994141 2
  415.029773 31052.746094 2
  426.021226 54886.167969 3
  437.011243 15805.747070 1
  505.986870 14519.582031 1
  529.061481 30277.023438 2
  529.945447 14233.195313 1
  558.062450 34116.066406 2
  558.897779 11811.361328 1
  567.914796 9919.740234 1
  584.148889 28076.941406 2
  586.092920 11506.612305 1
  663.223884 23435.025391 1
  663.814809 36393.222656 2
  663.866512 9574.719727 1
  663.918221 16176.225586 1
  663.937614 10676.683594 1
  663.957007 15289.177734 1
  663.969937 14790.552734 1
  663.976401 15784.327148 1
  663.999029 26106.849609 1
  664.008727 20731.101563 1
  664.034589 63401.683594 3
  664.060453 112456.343750 6
  664.086318 303424.593750 16
  664.115418 18442170.000000 999
  664.141286 371262.437500 20
  664.167156 105189.601563 6
  664.193028 50185.906250 3
  664.202730 46854.910156 3
  664.235072 25786.015625 1
  664.248010 10249.416992 1
  664.254478 12286.415039 1
  664.267416 17230.900391 1
  664.280355 12292.476563 1
  664.309468 9856.405273 1
  664.319173 12152.581055 1
  664.357994 10479.946289 1
  664.370935 10078.738281 1
  664.412996 37424.613281 2
  665.008751 18008.460938 1
  665.034672 15637.844727 1
  665.063834 25906.923828 1
  665.089758 72721.867188 4
  665.118924 4607981.000000 250
  665.144851 95346.710938 5
  665.170780 23297.996094 1
  665.177262 17644.912109 1
  665.193469 11659.969727 1
  665.206434 10980.213867 1
  666.092227 13323.992188 1
  666.121459 870618.625000 47
  666.147444 17825.962891 1
  667.123006 82193.734375 4
  678.093859 26378.628906 1
  680.109998 10506.835938 1
  682.125044 206454.796875 11
  683.129180 42067.332031 2
  684.132154 9406.853516 1
  686.097204 238033.734375 13
  687.099919 50022.265625 3
  691.074487 11311.559570 1
  695.076718 11666.095703 1
  708.034033 15147.365234 1
  717.028118 25608.125000 1
  718.033988 38222.074219 2
  726.043110 61891.789063 3
  727.045793 13586.583008 1
  764.037761 11194.431641 1
  1329.237119 315852.375000 17
  1329.731680 16473.716797 1
  1330.244849 143291.031250 8
  1331.244550 50653.269531 3
  1332.254565 11160.530273 1
  1351.224172 16688.632813 1
  1352.228830 12038.947266 1
  1383.150032 9832.351563 1
//