ACCESSION: MSBNK-NAIST-KNA00600
RECORD_TITLE: NAD+; 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
COMMENT: [Spectral] NAD+ (exact mass = 663.10912) and NADP+ (exact mass = 743.07545) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: NAD+
CH$NAME: NAD
CH$NAME: Nicotinamide adenine dinucleotide
CH$NAME: DPN
CH$NAME: Diphosphopyridine nucleotide
CH$NAME: Nadide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C21H28N7O14P2+
CH$EXACT_MASS: 664.11695
CH$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
CH$IUPAC: InChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
CH$LINK: CAS
53-84-9
CH$LINK: CHEBI
15846
CH$LINK: KEGG
C00003
CH$LINK: KNAPSACK
C00007256
CH$LINK: NIKKAJI
J136.554A
CH$LINK: PUBCHEM
CID:5893
CH$LINK: INCHIKEY
BAWFJGJZGIEFAR-NNYOXOHSSA-O
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.857197 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 540.054077
PK$SPLASH: splash10-006x-0011297400-efee4fe3a4cf024c960a
PK$NUM_PEAK: 327
PK$PEAK: m/z int. rel.int.
103.003918 7835.786133 1
134.047318 70893.843750 13
138.979953 4071.893799 1
144.491696 3251.893066 1
148.952461 3542.817871 1
150.980097 13677.345703 2
158.922509 8311.333984 2
158.925538 257579.093750 47
158.927809 7593.271973 1
174.980159 88920.367188 16
176.935850 20032.349609 4
192.990633 43847.371094 8
206.082322 3435.170166 1
211.001231 68951.679688 13
214.012975 9849.365234 2
229.011556 5435.579102 1
230.946128 3809.281006 1
254.946492 49142.906250 9
272.942458 5556.086426 1
272.945866 3658.249268 1
272.950126 14618.146484 3
272.956942 609945.312500 111
272.962906 12294.104492 2
272.964610 13049.372070 2
272.971426 4788.459961 1
272.979095 2893.620605 1
273.959953 23079.269531 4
274.960751 5853.670410 1
280.859882 4078.653564 1
290.967251 106235.476563 19
290.971940 3319.356201 1
291.970373 5326.969727 1
304.033673 3023.161377 1
310.034374 16063.755859 3
322.044492 7224.444336 1
328.036086 4655.994629 1
328.045066 298506.593750 54
328.050679 4386.772949 1
328.052924 5024.550781 1
328.055170 5307.639160 1
329.041904 3875.349854 1
329.048670 28387.304688 5
334.912097 7127.239258 1
346.046336 7133.681152 1
346.056066 321838.000000 58
346.063363 5975.578613 1
346.065796 5787.417969 1
347.053104 2913.930664 1
347.059211 33108.601563 6
348.059364 2991.433350 1
352.922565 16542.697266 3
370.934011 8206.380859 1
384.000019 12502.620117 2
386.988642 3877.337158 1
390.000649 15096.277344 3
394.891742 4650.434570 1
401.998880 4154.073242 1
402.011062 279677.593750 51
402.021723 4082.708252 1
402.024768 4438.294922 1
403.013451 23479.388672 4
404.014990 3549.492432 1
404.998708 4975.541504 1
407.867228 2984.932861 1
407.969960 3771.087646 1
407.983972 7306.891113 1
407.990200 4088.171631 1
407.999542 18292.054688 3
408.011998 1039567.437500 189
408.021341 17587.396484 3
408.024455 17097.226563 3
408.036912 7202.145020 1
408.050928 3492.006592 1
408.153729 3574.743164 1
409.015048 110104.843750 20
410.015527 12807.488281 2
426.008457 8379.416992 2
426.021747 408231.968750 74
426.033376 6399.162109 1
426.036699 6178.487793 1
427.025284 36262.957031 7
428.025679 6043.050781 1
442.076309 3195.481689 1
448.004127 6109.575195 1
466.955343 8818.294922 2
469.966704 13889.363281 3
484.966729 88716.906250 16
485.969091 6338.451660 1
487.977049 49179.859375 9
488.980591 4574.280762 1
498.044238 3720.386475 1
505.989664 87323.687500 16
506.993227 7632.354492 1
513.952797 3235.199707 1
522.044552 38188.781250 7
523.046557 7241.368164 1
529.948406 98299.593750 18
530.952460 8500.081055 2
535.002023 4077.308350 1
539.398552 6963.162598 1
539.836681 15905.656250 3
539.872228 4056.176025 1
539.905409 3385.905762 1
539.912519 3906.946045 1
539.919630 3321.528320 1
539.940963 4035.429932 1
539.952815 4017.306885 1
539.957556 3267.083252 1
539.967038 4236.125977 1
539.974150 3769.870850 1
539.981262 3670.377930 1
539.990745 15977.203125 3
539.997857 14062.528320 3
540.014453 35155.023438 6
540.021565 16687.199219 3
540.035791 98610.882813 18
540.054760 5498062.000000 999
540.068987 80315.078125 15
540.076101 80126.570313 15
540.092700 33747.199219 6
540.114043 18540.486328 3
540.123529 7250.378418 1
540.133016 4288.276855 1
540.137759 4070.995361 1
540.147246 6604.796875 1
540.166221 4132.634277 1
540.170964 3489.827881 1
540.185196 3199.753174 1
540.199428 4097.825684 1
540.232639 3289.926025 1
540.242129 3792.582275 1
540.270598 16220.203125 3
540.555418 6607.036133 1
540.709790 6194.273438 1
540.838088 2790.743896 1
540.992580 2808.244873 1
541.016354 7054.773438 1
541.023487 3634.580078 1
541.037752 18851.505859 3
541.056774 1004811.687500 183
541.073418 13379.619141 2
541.078174 13592.838867 2
541.090064 2924.764648 1
541.094820 4682.254395 1
541.101954 3606.479736 1
542.040120 2955.706543 1
542.059195 186333.921875 34
542.073501 2946.330078 1
543.059622 15926.379883 3
547.955692 42475.371094 8
548.960345 5487.399414 1
558.020794 3341.865479 1
558.030756 2759.383301 1
558.043209 11384.247070 2
558.063134 626762.812500 114
558.080570 10128.920898 2
558.085551 9641.764648 2
558.105479 3510.235107 1
558.898464 10648.840820 2
559.068252 90685.132813 16
560.068576 13857.221680 3
562.034496 14320.081055 3
563.037746 2831.994873 1
564.010786 4580.704102 1
572.080560 14150.334961 3
574.984357 5089.760254 1
575.484817 4009.739502 1
575.951981 16093.630859 3
576.074738 2991.553711 1
580.036986 6796.956543 1
586.058787 6766.801270 1
592.965181 5268.332031 1
593.973097 5022.200195 1
602.009741 84641.101563 15
603.012838 9378.863281 2
609.914533 5728.114258 1
619.214329 4038.018799 1
619.750325 12037.777344 2
619.794051 3084.544922 1
619.846529 3253.254639 1
619.901929 2912.638916 1
619.910677 3206.302734 1
619.922341 3310.349365 1
619.942754 11312.526367 2
619.951503 9263.563477 2
619.960252 7769.157227 1
619.969002 25313.986328 5
619.980668 12998.962891 2
619.998167 71068.859375 13
620.021501 4204534.000000 764
620.039003 59030.250000 11
620.047754 56428.910156 10
620.068173 23424.042969 4
620.094428 13555.003906 2
620.106098 4706.286621 1
620.135273 4114.129395 1
620.158615 2936.636719 1
620.199466 2869.733643 1
620.287018 12271.932617 2
620.827331 4079.155029 1
620.973482 6032.863281 1
620.999795 12240.091797 2
621.023186 739724.312500 134
621.043653 9462.528320 2
621.049502 10165.982422 2
621.069971 3317.047607 1
622.024369 151507.515625 28
623.027974 11963.923828 2
638.021838 4130.699219 1
641.062205 4487.862793 1
642.001603 14285.684570 3
643.979219 9927.970703 2
644.065678 23341.281250 4
661.803879 3940.894287 1
662.016225 2761.348877 1
662.045189 8490.495117 2
662.058062 4716.370117 1
662.077374 22578.224609 4
662.103123 1329387.000000 242
662.122436 18285.345703 3
662.132093 17067.406250 3
662.144969 4141.933105 1
662.154626 6471.601563 1
662.164284 4782.824219 1
662.183599 4590.680176 1
662.396128 3929.808838 1
663.079487 5995.874512 1
663.105295 285310.656250 52
663.124652 4468.764160 1
663.134331 3470.961914 1
664.106511 40923.132813 7
665.109996 6593.212891 1
673.937112 4768.677246 1
702.085631 4518.187500 1
716.021584 2992.771240 1
723.945435 4142.388184 1
730.089555 9156.881836 2
741.015389 2966.650635 1
741.717116 7319.529785 1
741.965247 7928.095215 1
741.976702 5632.441895 1
741.988157 5417.876953 1
742.003432 17821.548828 3
742.037801 34045.875000 6
742.068353 2991142.250000 543
742.091268 35317.945313 6
742.102727 38614.882813 7
742.129463 15218.611328 3
742.140922 11623.500977 2
742.163841 8319.587891 2
742.179121 3152.524902 1
742.217322 3230.920166 1
742.419840 7900.685059 1
743.004930 4375.578125 1
743.039369 12608.547852 2
743.050849 4446.281738 1
743.069983 727457.500000 132
743.096772 7975.866699 1
743.104426 8499.965820 2
743.123562 4709.668457 1
744.073643 131763.484375 24
745.075495 14521.570313 3
760.068174 6189.905273 1
760.084010 3588.090820 1
764.050621 14162.486328 3
766.113682 27699.064453 5
767.116234 6803.979980 1
841.992690 3027.745850 1
883.208655 5421.491699 1
963.175039 3778.407471 1
993.653612 8949.759766 2
994.162730 7158.507813 1
994.660386 4559.568359 1
1005.975263 2885.432373 1
1009.171736 7008.267090 1
1033.641604 6645.375977 1
1034.137784 5710.746094 1
1034.653184 2790.083984 1
1065.120015 9640.718750 2
1073.629581 9622.788086 2
1074.121579 6064.310547 1
1074.620571 3231.435303 1
1074.633882 3175.717773 1
1081.112370 22316.154297 4
1082.113741 5602.133301 1
1089.135292 5954.896484 1
1113.613870 4205.718750 1
1114.105507 4362.291992 1
1161.081374 16221.660156 3
1162.091120 5967.518555 1
1193.053424 18473.175781 3
1194.066194 4940.999023 1
1203.160586 30677.412109 6
1204.162570 13347.066406 2
1205.165808 5734.981445 1
1221.171901 3333.254883 1
1241.051456 6804.798340 1
1242.043263 2824.334717 1
1265.978062 3786.531494 1
1273.019714 5406.294922 1
1283.136917 23142.191406 4
1284.127444 8405.149414 2
1285.136527 4257.596680 1
1325.209829 89034.109375 16
1326.222107 46113.917969 8
1327.217274 14384.408203 3
1328.231853 4072.683838 1
1347.190021 3701.882813 1
1348.190181 3109.510254 1
1363.099003 4396.670410 1
1365.212247 4149.700684 1
1365.707952 6064.346680 1
1365.984519 3522.674316 1
1366.194385 3119.306396 1
1405.180840 81449.406250 15
1405.678560 6059.024902 1
1406.186506 41743.671875 8
1407.183278 13899.650391 3
1408.181111 4323.397949 1
1427.160025 3956.805420 1
1428.158791 3183.541992 1
1445.143791 3159.659180 1
1445.174930 3021.631592 1
1445.673281 6279.301270 1
1485.147806 19817.652344 4
1486.153947 10992.860352 2
1487.161111 2922.555420 1
//
