ACCESSION: MSBNK-NAIST-KNA00201
RECORD_TITLE: NAD+; LC-ESI-ITFT; MS; 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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.858158 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 372.544342
PK$SPLASH: splash10-00dl-0209003700-0c265735c96eae7983b6
PK$NUM_PEAK: 445
PK$PEAK: m/z int. rel.int.
101.095891 34269.875000 1
107.069786 23242.296875 1
122.983953 14527.119141 1
123.031368 33664.871094 1
123.048639 27897.648438 1
123.050702 52896.015625 2
123.053022 83121.257813 3
123.055085 8068651.500000 329
123.057406 72790.335938 3
123.058695 18470.486328 1
123.059468 45031.496094 2
123.061273 22173.398438 1
123.062047 22805.851563 1
123.078810 28086.902344 1
124.058233 380901.062500 16
129.126926 17424.687500 1
136.061516 269497.468750 11
137.132002 52119.371094 2
141.944115 12338.135742 1
143.060993 12818.699219 1
149.022904 62437.343750 3
155.142526 51357.824219 2
163.132278 48263.789063 2
167.033320 14779.144531 1
170.096285 40721.808594 2
171.137707 16798.363281 1
171.148702 588829.125000 24
172.152452 27143.027344 1
174.127150 194928.578125 8
175.130548 12548.710938 1
179.063653 21014.164063 1
184.466484 14246.507813 1
186.184865 16771.337891 1
187.125577 187229.546875 8
188.128987 13845.117188 1
190.986553 27643.683594 1
190.988548 28987.179688 1
199.179842 84683.609375 3
207.025717 47054.734375 2
220.111375 13518.422852 1
222.111688 412264.218750 17
223.063237 526308.937500 21
223.115476 27801.164063 1
224.062720 52180.347656 2
224.065887 14561.783203 1
224.127351 1140106.250000 46
225.060006 15257.078125 1
225.130812 78559.984375 3
232.082253 12721.269531 1
233.173966 36093.265625 1
277.200773 16873.826172 1
282.220291 14618.564453 1
321.226716 12944.212891 1
332.455900 23776.464844 1
332.532626 19793.488281 1
332.541790 33109.871094 1
332.548662 25899.009766 1
332.552099 66676.265625 3
332.561263 8862223.000000 361
332.569281 29189.074219 1
332.572718 48228.273438 2
332.575009 14256.957031 1
332.580737 30828.443359 1
332.588757 17298.572266 1
332.591048 16251.361328 1
332.666676 22723.597656 1
332.878799 13514.325195 1
333.055532 15680.867188 1
333.062421 2336667.500000 95
333.069309 13032.790039 1
333.563562 291124.875000 12
334.064681 14156.914063 1
335.062205 14246.480469 1
348.069074 469621.875000 19
349.072120 31400.041016 1
359.520650 14251.068359 1
363.539153 250001.703125 10
364.041115 59122.566406 2
364.064731 13172.837891 1
370.466978 20673.562500 1
372.169860 19947.431641 1
372.310940 15327.898438 1
372.419517 59746.972656 2
372.480613 18277.437500 1
372.491476 12435.908203 1
372.496907 20999.076172 1
372.502339 19176.722656 1
372.510487 49676.765625 2
372.521351 95500.671875 4
372.525426 28545.689453 1
372.529500 58428.820313 2
372.533574 167884.171875 7
372.544440 24506686.000000 999
372.556664 137869.875000 6
372.562097 39970.929688 2
372.566172 80213.296875 3
372.579755 38533.832031 2
372.589264 24150.148438 1
372.594698 17517.099609 1
372.605566 24125.015625 1
372.621869 14315.681641 1
372.669425 53159.699219 2
372.776800 16709.527344 1
372.919585 15607.126953 1
373.021625 17917.361328 1
373.029790 14551.640625 1
373.033872 49937.347656 2
373.044759 6040962.000000 246
373.054286 31361.900391 1
373.058369 34320.527344 1
373.063813 13733.812500 1
373.067896 14172.181641 1
373.077424 12842.978516 1
373.169997 13004.111328 1
373.242173 15522.748047 1
373.536542 16815.113281 1
373.546088 1420983.875000 58
374.047061 117117.398438 5
374.547674 13593.083984 1
374.639425 21045.802734 1
384.522547 15067.691406 1
391.282894 480366.843750 20
392.286254 70685.312500 3
399.503544 24865.494141 1
403.507659 29860.812500 1
404.024099 15043.728516 1
426.356690 19171.662109 1
427.376183 12459.429688 1
428.034459 412799.937500 17
429.038156 20451.636719 1
436.527212 17429.248047 1
475.379199 36099.703125 1
504.375045 17961.498047 1
507.999642 81422.492188 3
515.029099 16518.371094 1
524.015653 20144.134766 1
524.056439 60226.472656 2
527.696398 13545.947266 1
528.200487 19553.056641 1
542.067198 137334.484375 6
543.067409 22020.808594 1
560.077597 315255.250000 13
561.080393 41120.742188 2
567.680033 23188.595703 1
568.183659 22790.648438 1
574.095293 26497.177734 1
577.962665 21881.164063 1
598.036557 34267.496094 1
598.539634 16250.144531 1
603.986637 12555.163086 1
604.023088 117248.648438 5
622.001397 13878.587891 1
622.033630 181445.687500 7
623.037019 32946.433594 1
638.021489 112748.179688 5
638.521005 53536.101563 2
663.818596 24387.871094 1
664.002773 13263.879883 1
664.031861 19662.609375 1
664.057718 36446.488281 1
664.070648 18304.761719 1
664.077112 30051.845703 1
664.090042 75344.726563 3
664.115903 14403405.000000 587
664.135299 62343.734375 3
664.144998 73024.898438 3
664.157930 22889.675781 1
664.167629 36192.535156 1
664.183794 13565.079102 1
664.190261 14349.777344 1
664.196727 14528.570313 1
664.203194 15912.865234 1
664.413410 23229.375000 1
664.614016 176710.656250 7
665.119170 3212238.000000 131
666.118218 505770.718750 21
666.134455 16560.318359 1
667.122773 68902.914063 3
669.109288 12395.472656 1
673.372994 20473.361328 1
673.703166 14392.273438 1
678.004258 19887.904297 1
704.068896 14552.253906 1
704.097127 1783804.250000 73
704.598506 790118.312500 32
705.100421 254569.640625 10
705.602873 88756.570313 4
715.089848 16064.398438 1
716.076924 39131.691406 2
731.557555 13516.483398 1
738.225474 19326.976563 1
743.726797 34380.589844 1
743.929884 12605.620117 1
743.960546 19214.054688 1
743.968212 13263.321289 1
743.983544 34611.027344 1
743.998876 15573.867188 1
744.014209 67495.218750 3
744.029542 27527.181641 1
744.037209 62829.031250 3
744.048710 125665.640625 5
744.079379 22757322.000000 928
744.106216 91714.710938 4
744.117718 117833.007813 5
744.133055 37119.898438 2
744.144557 55234.460938 2
744.163729 24514.058594 1
744.171398 24964.962891 1
744.179067 27534.291016 1
744.186736 26906.699219 1
744.209744 21163.324219 1
744.221249 12588.923828 1
744.232754 13641.890625 1
744.436048 38454.585938 2
744.581857 3865954.750000 158
744.608722 13308.997070 1
744.616398 18279.417969 1
745.015702 15975.769531 1
745.054114 23820.005859 1
745.084845 5083182.500000 207
745.119420 23128.236328 1
745.584497 307666.031250 13
746.053859 15286.736328 1
746.084652 807216.250000 33
746.585310 16734.490234 1
747.086473 84001.382813 3
748.090312 14298.066406 1
750.007070 17862.388672 1
752.067534 27663.382813 1
752.398775 27320.000000 1
755.068362 28318.101563 1
755.570246 21886.210938 1
756.060850 50486.667969 2
756.559793 18667.652344 1
757.063165 29300.535156 1
762.053105 24337.257813 1
763.051438 15880.953125 1
771.036410 27261.484375 1
771.542157 21068.822266 1
772.040298 13972.263672 1
775.043375 22111.380859 1
775.544911 20495.832031 1
859.768657 20703.218750 1
860.102079 22678.314453 1
877.627412 17934.390625 1
886.424610 15550.144531 1
886.758695 16568.015625 1
911.806957 28190.478516 1
912.139885 29036.337891 1
912.806288 15696.500000 1
917.612375 39532.093750 2
918.111359 13252.762695 1
918.616009 16033.160156 1
938.463652 232516.953125 9
938.794988 326277.031250 13
939.131935 137976.421875 6
939.463625 103690.585938 4
939.795490 26360.736328 1
946.123499 15317.250000 1
946.447901 12746.947266 1
957.594381 53637.371094 2
958.098326 16922.175781 1
965.116244 320761.781250 13
965.450463 325950.187500 13
965.784856 241941.203125 10
966.119423 75312.210938 3
966.454163 40456.605469 2
966.783400 28854.296875 1
969.571608 34628.640625 1
970.079332 13838.447266 1
973.438039 18094.156250 1
973.770851 14097.052734 1
983.089455 13026.980469 1
983.421404 20209.527344 1
983.631143 28074.351563 1
984.132457 16143.912109 1
985.755609 13408.720703 1
991.775081 535679.812500 22
992.105537 653100.937500 27
992.442063 472272.218750 19
992.772853 215544.109375 9
993.109719 87558.164063 4
993.446756 32091.279297 1
995.668393 26703.527344 1
999.763780 15855.097656 1
1000.092263 17631.681641 1
1000.426885 20684.333984 1
1009.555832 37096.531250 2
1010.058907 20013.320313 1
1023.612130 30321.388672 1
1024.119560 21937.193359 1
1024.621172 12798.891602 1
1035.656098 214731.015625 9
1036.153611 195436.468750 8
1036.657786 92717.539063 4
1037.156021 48802.398438 2
1056.144377 19746.390625 1
1075.632353 951416.125000 39
1075.885605 45433.371094 2
1076.138947 741922.687500 30
1076.385708 33258.187500 1
1076.639226 347241.906250 14
1077.139854 109139.296875 4
1077.640831 36403.875000 1
1078.142158 14873.865234 1
1081.137335 16714.486328 1
1081.473142 17948.417969 1
1081.809105 18971.396484 1
1088.622440 16622.574219 1
1095.630485 31960.349609 1
1095.877128 51399.707031 2
1096.130709 53204.734375 2
1096.377521 101383.390625 4
1096.631276 24274.175781 1
1107.466501 21913.951172 1
1107.793756 19864.632813 1
1115.621225 1250321.375000 51
1115.670496 13449.217773 1
1115.867609 43293.851563 2
1116.121118 1014617.125000 41
1116.374713 38292.839844 2
1116.621346 456547.406250 19
1116.656586 15732.972656 1
1117.121911 148149.109375 6
1117.622812 36548.507813 1
1124.813451 17384.441406 1
1132.851130 14658.322266 1
1133.175292 18007.773438 1
1133.506801 14276.937500 1
1159.498889 97675.023438 4
1159.834556 106478.781250 4
1160.162905 56423.605469 2
1160.498861 28757.210938 1
1160.834963 22949.347656 1
1178.133496 24026.177734 1
1186.156116 179545.062500 7
1186.487988 307972.906250 13
1186.819998 176295.671875 7
1187.159874 129433.351563 5
1187.492166 42319.863281 2
1187.824598 34520.519531 1
1208.877888 13369.465820 1
1212.809362 289691.312500 12
1213.144501 367993.718750 15
1213.479779 241205.062500 10
1213.815196 157468.359375 6
1214.142761 96244.265625 4
1214.478453 33406.238281 1
1221.132971 13950.207031 1
1221.681243 21299.628906 1
1221.923246 14561.425781 1
1222.173390 35221.167969 1
1239.464013 167339.015625 7
1239.802016 176158.640625 7
1240.131908 96350.265625 4
1240.470185 80498.937500 3
1240.800344 35973.718750 1
1241.411486 41287.437500 2
1241.659374 55427.167969 2
1241.915604 51618.347656 2
1242.171913 32831.121094 1
1242.420030 25461.359375 1
1242.668221 14697.798828 1
1242.916486 16139.458984 1
1247.780895 17878.404297 1
1261.403539 28689.126953 1
1261.665905 20733.175781 1
1261.902952 64439.574219 3
1262.157004 76326.195313 3
1262.411132 52938.656250 2
1262.648389 14113.736328 1
1281.397121 52072.371094 2
1281.648416 74171.398438 3
1281.899785 103695.843750 4
1282.151229 78514.476563 3
1282.402746 67766.984375 3
1282.654337 35967.355469 1
1282.906002 12548.665039 1
1291.568258 16278.957031 1
1295.135212 16240.974609 1
1301.390866 29380.203125 1
1301.639196 53887.101563 2
1301.887596 27735.494141 1
1302.144944 27732.486328 1
1302.393489 17317.337891 1
1302.642106 16643.800781 1
1306.754583 17946.404297 1
1327.228365 17553.449219 1
1355.491129 13677.577148 1
1380.868871 18867.841797 1
1381.537880 14780.972656 1
1381.809501 14830.087891 1
1407.195330 113287.406250 5
1407.444632 16400.062500 1
1407.524423 46446.214844 2
1407.694001 45707.000000 2
1407.853631 42208.894531 2
1408.192937 76795.351563 3
1408.702125 23051.068359 1
1416.453754 12339.427734 1
1423.792480 14932.951172 1
1427.432315 28687.449219 1
1427.687015 16381.882813 1
1427.941783 49205.453125 2
1428.186424 21892.589844 1
1428.441325 14008.677734 1
1428.941130 14216.990234 1
1433.851080 57573.863281 2
1434.179310 74691.320313 3
1434.517914 93148.492188 4
1434.753983 17893.123047 1
1434.846373 22825.755859 1
1435.174944 18113.562500 1
1439.786817 18735.671875 1
1441.180915 19194.240234 1
1447.172670 92053.070313 4
1447.422271 54999.503906 2
1447.682339 111856.148438 5
1447.932071 36743.273438 1
1448.171459 86327.984375 4
1448.421317 12291.833008 1
1448.681655 21016.355469 1
1455.171047 12898.972656 1
1455.580048 23230.714844 1
1455.968234 26760.306641 1
1460.512079 31809.099609 1
1460.838960 76409.640625 3
1461.176500 67171.179688 3
1461.503604 30171.396484 1
1461.841374 19693.357422 1
1467.166130 21054.251953 1
1467.420921 36301.468750 1
1467.675778 34780.160156 1
1467.920078 28268.447266 1
1468.175066 19316.921875 1
1468.419491 17231.500000 1
1487.154241 121738.835938 5
1487.403421 23998.224609 1
1487.490107 53557.789063 2
1487.663501 83159.203125 3
1487.826087 22111.076172 1
1487.912809 20379.248047 1
1488.162180 90696.109375 4
1488.661110 15095.089844 1
1489.160290 19495.029297 1
//
