ACCESSION: MSBNK-NAIST-KNA00288
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 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and Cytidine (exact mass = 243.08552) 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$CHROMATOGRAPHY: RETENTION_TIME 8.869670 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 198.076111
PK$SPLASH: splash10-0002-0911001000-857d414b37f480a7be13
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
100.111848 60532.207031 2
101.095891 17215.160156 1
102.033748 43474.339844 2
107.070205 257441.937500 10
110.019964 19073.265625 1
112.050382 846681.812500 31
123.031625 14608.160156 1
123.044257 129656.359375 5
123.051218 14217.722656 1
123.053280 41377.886719 2
123.055343 2932329.250000 109
123.056890 47322.472656 2
123.057406 43515.976563 2
123.059726 14687.153320 1
123.079067 14535.323242 1
123.080099 13704.838867 1
124.058494 127953.304688 5
124.096609 22189.187500 1
128.018019 17803.414063 1
129.052126 137416.437500 5
133.079206 14432.463867 1
135.043820 40976.234375 2
136.061516 103340.859375 4
137.132305 91265.656250 3
139.038934 140497.718750 5
141.958490 215161.234375 8
149.023248 194626.281250 7
152.070717 812609.250000 30
153.073824 29013.208984 1
155.142891 82500.507813 3
158.002552 18237.015625 1
158.096379 23542.660156 1
162.076016 43171.656250 2
163.039045 19338.458984 1
163.132671 158815.812500 6
167.033727 21953.519531 1
170.096285 75347.289063 3
171.138130 42139.246094 2
171.149125 1025995.000000 38
171.152086 14703.032227 1
172.152452 53427.804688 2
174.127584 494179.000000 18
175.130986 24303.003906 1
179.063653 72539.281250 3
181.049704 729664.937500 27
182.052824 30751.908203 1
182.985263 258333.421875 10
186.185345 23555.498047 1
186.956467 27313.855469 1
187.126544 348475.031250 13
190.989046 14641.563477 1
190.993035 35245.621094 1
196.060913 369624.593750 14
197.270532 23651.398438 1
197.799651 24829.802734 1
197.930554 34078.042969 1
197.984214 26042.230469 1
198.022105 15476.472656 1
198.027895 108554.296875 4
198.044213 18343.968750 1
198.052110 32928.675781 1
198.053689 17992.339844 1
198.056848 36154.261719 1
198.058428 27265.902344 1
198.061060 22285.019531 1
198.064746 63665.433594 2
198.066325 71632.140625 3
198.067905 112184.234375 4
198.072117 322413.281250 12
198.076329 26954608.000000 999
198.079489 365371.437500 14
198.083175 69484.070313 3
198.085281 117167.117188 4
198.088441 57636.304688 2
198.090547 37482.687500 1
198.091600 19549.158203 1
198.092654 15552.355469 1
198.094760 39314.375000 1
198.097920 32884.355469 1
198.100553 23830.126953 1
198.107400 20132.244141 1
198.108453 16733.986328 1
198.112667 15667.240234 1
198.124781 107634.906250 4
198.129522 15260.660156 1
198.167982 23303.507813 1
198.221739 37627.972656 1
198.353061 32393.849609 1
198.887074 22391.537109 1
199.074222 34819.812500 1
199.076345 37440.207031 1
199.078997 2575878.000000 95
199.082181 34390.769531 1
199.083242 30020.712891 1
199.179311 75132.968750 3
200.079676 135419.515625 5
207.025717 14531.598633 1
208.190213 15489.667969 1
220.111991 38885.671875 1
221.149442 14586.444336 1
222.112313 489068.281250 18
223.063237 250255.640625 9
223.115476 29100.738281 1
224.062720 14688.463867 1
224.122915 16333.248047 1
224.124816 20735.701172 1
224.127985 1548914.125000 57
224.131788 19715.789063 1
224.133055 18925.246094 1
225.131450 123642.078125 5
229.974392 14114.046875 1
233.173966 35841.675781 1
244.026907 15073.317383 1
244.081639 14812.401367 1
244.087401 47249.746094 2
244.088842 57199.136719 2
244.092443 4389841.500000 163
244.097486 50348.308594 2
244.105410 13755.896484 1
244.159447 16289.408203 1
245.096056 306371.937500 11
277.199902 19585.724609 1
279.158552 16810.277344 1
282.220291 17879.091797 1
304.138483 95227.578125 4
304.142491 18240.513672 1
332.544080 14945.833008 1
332.553244 43974.250000 2
332.562408 4516860.500000 167
332.569281 51378.316406 2
332.581883 16002.863281 1
333.063569 1145247.875000 42
333.070458 15344.335938 1
333.563562 123129.187500 5
348.069074 28539.769531 1
351.534043 14168.908203 1
359.016441 14986.416992 1
359.520650 129492.382813 5
360.022050 19840.771484 1
360.200177 22978.697266 1
391.284356 663169.937500 25
392.286254 82069.828125 3
395.142987 126395.429688 5
426.356690 26406.005859 1
428.034459 16745.345703 1
436.339497 21758.109375 1
441.158203 26839.029297 1
475.379199 15007.124023 1
478.349236 14558.684570 1
487.176331 314423.812500 12
488.179193 32491.033203 1
542.064814 39481.285156 1
549.969168 17587.076172 1
560.077597 61327.589844 2
574.092695 88735.273438 3
577.965290 20546.736328 1
588.351977 118803.421875 4
589.353316 38220.867188 1
598.036557 17743.830078 1
634.366158 25352.185547 1
664.090042 22264.248047 1
664.115903 3813295.000000 141
664.135299 32634.037109 1
664.141765 25279.050781 1
664.617253 48550.867188 2
665.119170 793989.000000 29
666.121465 86131.320313 3
667.122773 14396.162109 1
691.075227 21682.228516 1
691.576501 17651.882813 1
695.079965 17483.392578 1
718.035409 17804.847656 1
762.649482 72694.187500 3
763.150980 33908.785156 1
763.652974 14741.099609 1
861.184654 52607.445313 2
862.187976 17621.980469 1
1327.228365 25541.537109 1
1328.233570 14427.057617 1
//
