ACCESSION: MSBNK-NAIST-KNA00616
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$CHROMATOGRAPHY: RETENTION_TIME 9.555153 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 664.116821
PK$SPLASH: splash10-03di-0001009000-016c8d902e121c2d5dfb
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
112.985648 7757.735840 1
134.047318 47548.835938 7
150.980097 14147.152344 2
158.925159 83320.218750 12
160.841743 12366.703125 2
162.838737 9872.375000 1
164.835965 4579.651855 1
174.980159 14595.339844 2
176.935406 16004.194336 2
192.990127 12391.080078 2
211.000652 21632.412109 3
214.012975 3526.846680 1
254.946492 3539.200684 1
272.956942 159128.281250 23
273.959953 4790.403320 1
299.043011 46849.093750 7
310.034374 5043.788574 1
317.054379 26488.152344 4
328.045066 229716.406250 33
329.047542 20601.001953 3
335.065001 96913.132813 14
336.067259 7816.452637 1
346.043903 6255.555176 1
346.054849 493229.125000 70
346.067012 7926.242676 1
346.076743 3758.642090 1
347.051882 6649.762207 1
347.057990 47107.855469 7
348.058138 4451.771484 1
379.009378 4007.887207 1
396.996491 4172.858887 1
397.006953 8629.282227 1
397.020403 677493.937500 97
397.033855 10387.818359 1
397.045813 5125.505859 1
398.023674 85414.625000 12
399.024729 9029.684570 1
402.009540 4786.048828 1
407.982415 4215.827637 1
407.997985 12217.463867 2
408.010441 693667.125000 99
408.024455 10245.901367 1
408.038470 5417.166504 1
409.013485 70123.859375 10
410.015527 7809.713867 1
415.030279 12291.094727 2
426.021747 13840.762695 2
437.011772 12460.221680 2
448.004127 3601.629150 1
498.042138 3723.386963 1
527.200182 4574.851074 1
529.062135 10970.260742 2
558.063134 100337.875000 14
559.068252 12094.335938 2
562.170458 3777.810547 1
564.165187 5022.312012 1
572.080560 4794.575195 1
584.149601 8509.278320 1
586.093634 7761.845703 1
620.018584 10098.281250 1
663.221449 8678.931641 1
663.818833 15884.696289 2
663.886696 3606.843506 1
663.906087 3563.302490 1
663.922247 5381.452148 1
663.938407 4457.757324 1
663.951336 5186.959473 1
663.957800 3972.217773 1
663.970730 5851.221680 1
663.977195 8330.420898 1
663.990125 5513.295410 1
663.996590 5695.766113 1
664.009520 9005.093750 1
664.022451 11775.721680 2
664.032150 13435.505859 2
664.058013 31862.037109 5
664.064479 35006.238281 5
664.087111 80833.000000 12
664.116211 7010139.000000 999
664.145313 82302.828125 12
664.161482 16419.904297 2
664.174417 42217.976563 6
664.190587 7419.807617 1
664.203523 16597.710938 2
664.219694 8901.360352 1
664.229397 9423.310547 1
664.242334 4076.375488 1
664.252037 9246.357422 1
664.268210 7968.549316 1
664.287618 4821.065430 1
664.313496 8066.594238 1
664.417025 15696.072266 2
665.012786 8842.328125 1
665.032226 4132.712891 1
665.067869 8999.371094 1
665.090553 19307.240234 3
665.119719 1800839.750000 257
665.148887 21375.218750 3
665.161851 5142.961426 1
665.174815 11458.574219 2
665.207229 3963.987305 1
665.417971 4495.840820 1
666.093022 3806.718750 1
666.122254 345083.281250 49
666.148240 4112.649902 1
667.123802 32621.421875 5
668.124348 4190.496094 1
678.094667 16173.699219 2
680.110807 8459.495117 1
682.125855 191236.390625 27
683.129992 29095.017578 4
684.132968 6343.670898 1
686.098019 290939.031250 41
687.100735 54715.503906 8
688.074960 10681.075195 2
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756.010735 5583.363770 1
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765.045126 3697.380371 1
772.049193 4547.001465 1
905.980119 3626.325439 1
1005.975263 10476.638672 1
1105.965432 11730.248047 2
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1205.964553 5298.766113 1
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1331.255049 5779.598633 1
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1352.230165 3813.476563 1
1365.974981 11643.103516 2
1366.977040 3582.726074 1
1465.958479 3880.011719 1
//
