MassBank Record: KNA00197



 AMP; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00197
RECORD_TITLE: AMP; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] AMP (exact mass = 347.06308) and Guanine (exact mass = 151.04941) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and Glutathione disulfide (exact mass = 612.15196) 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$NAME: AMP CH$NAME: Adenosine 5'-monophosphate CH$NAME: Adenylic acid CH$NAME: Adenylate CH$NAME: 5'-AMP CH$NAME: 5'-Adenylic acid CH$NAME: 5'-Adenosine monophosphate CH$NAME: Adenosine 5'-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H14N5O7P CH$EXACT_MASS: 347.06308 CH$SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 CH$IUPAC: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 61-19-8 CH$LINK: CHEBI 16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C CH$LINK: PUBCHEM 3322 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.851138 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 348.070068
PK$SPLASH: splash10-052b-0209001000-ec85d1edf39d16291858 PK$NUM_PEAK: 249 PK$PEAK: m/z int. rel.int. 130.049497 174016.531250 3 136.058218 70076.421875 1 136.061516 2166045.500000 34 137.064689 61780.894531 1 137.132002 38093.105469 1 141.946032 40585.367188 1 149.023248 73772.734375 1 152.023971 65868.328125 1 152.047341 37200.507813 1 152.050528 67663.632813 1 152.051945 55560.027344 1 152.053362 96644.320313 2 152.056549 15753736.000000 247 152.058674 115884.234375 2 152.059382 103765.835938 2 152.061153 65932.507813 1 152.062216 61675.152344 1 152.066112 34576.707031 1 152.070008 346261.843750 5 152.089137 71670.132813 1 153.040561 233225.640625 4 153.053436 82153.953125 1 153.059874 620164.687500 10 155.142891 58843.476563 1 163.132278 43398.253906 1 171.149125 454152.937500 7 174.127584 146745.968750 2 177.032661 58122.585938 1 179.047813 36970.578125 1 181.049244 301089.437500 5 182.985263 38855.234375 1 187.126060 106280.945313 2 190.989046 38990.773438 1 198.027369 74186.773438 1 198.062640 43506.000000 1 198.066852 89814.132813 1 198.069484 54666.839844 1 198.071064 138816.312500 2 198.073170 111041.054688 2 198.075803 20465854.000000 321 198.080542 118724.273438 2 198.083175 69703.367188 1 198.084228 71982.890625 1 198.085808 59551.578125 1 198.089494 42449.203125 1 198.124255 68512.703125 1 199.078997 1664568.000000 26 199.179842 41806.300781 1 200.079676 83262.523438 1 207.024029 48393.855469 1 207.026843 72018.171875 1 210.075901 47164.574219 1 221.149442 35984.097656 1 222.112313 670828.500000 11 223.063237 504600.812500 8 223.115476 57235.402344 1 224.062720 45845.027344 1 224.127985 2370383.250000 37 225.130812 146890.406250 2 231.042626 33265.734375 1 242.561791 65598.093750 1 275.566547 135281.843750 2 278.571857 189520.531250 3 279.158552 44256.425781 1 282.221186 38414.753906 1 298.568739 43598.804688 1 303.106207 45257.617188 1 305.528791 50193.187500 1 306.561312 38599.625000 1 306.802750 57870.277344 1 306.909357 48214.691406 1 306.990619 198603.218750 3 307.036343 52977.316406 1 307.039392 61275.652344 1 307.049554 60874.722656 1 307.057685 114152.132813 2 307.065815 234448.359375 4 307.069881 156540.125000 2 307.073946 401970.687500 6 307.084110 61334612.000000 962 307.090209 338917.875000 5 307.092242 353397.843750 6 307.097325 208875.734375 3 307.099358 193308.328125 3 307.102407 162105.640625 3 307.105457 62910.152344 1 307.107490 78936.421875 1 307.110540 113609.343750 2 307.115622 74984.609375 1 307.121722 33732.441406 1 307.125789 46690.035156 1 307.129855 64249.449219 1 307.177644 190924.812500 3 307.257995 59361.199219 1 307.364840 68882.781250 1 307.491091 47008.050781 1 307.566471 55100.617188 1 307.572584 45970.179688 1 307.574621 93292.367188 1 307.584810 16748010.000000 263 307.590924 115162.632813 2 307.592962 96047.234375 2 307.598057 57580.539063 1 307.601114 46143.308594 1 307.606209 61849.207031 1 307.678573 57805.070313 1 308.082650 8308214.000000 130 308.090822 94617.703125 1 308.098994 32447.716797 1 308.581700 953547.312500 15 308.587843 71632.835938 1 308.650312 49405.316406 1 309.082990 60409.390625 1 334.041616 46264.515625 1 339.065470 32975.871094 1 346.193894 43329.132813 1 347.440693 38561.171875 1 347.730786 65867.460938 1 347.859424 44022.207031 1 347.957482 183639.515625 3 348.005301 32624.275391 1 348.012658 48553.820313 1 348.016337 63552.675781 1 348.029827 57533.039063 1 348.034732 73417.781250 1 348.038411 110894.468750 2 348.048223 207148.140625 3 348.053129 145163.515625 2 348.055582 160781.687500 3 348.058035 342533.125000 5 348.061714 94010.757813 1 348.070300 63689076.000000 999 348.077660 387035.406250 6 348.080113 375185.187500 6 348.083793 147523.281250 2 348.086246 191324.703125 3 348.089926 175123.312500 3 348.093606 137418.000000 2 348.096060 66405.148438 1 348.103420 112540.101563 2 348.108327 82777.585938 1 348.115688 49800.238281 1 348.120595 35409.402344 1 348.125503 57076.992188 1 348.127957 40767.507813 1 348.183173 193251.656250 3 348.280140 55903.992188 1 348.409083 53398.710938 1 348.701620 44708.234375 1 348.749592 31878.505859 1 349.061034 38105.832031 1 349.073352 6742394.000000 106 349.123865 199038.796875 3 349.960767 48222.855469 1 350.073323 389047.312500 6 350.127766 47973.710938 1 355.072493 89074.304688 1 362.085025 75023.507813 1 391.282894 413200.687500 6 392.286254 80673.710938 1 484.115789 111808.929688 2 499.116803 483669.593750 8 500.120866 56517.867188 1 502.221003 78235.007813 1 556.135288 33099.519531 1 560.055065 33670.933594 1 588.351977 46260.718750 1 612.896181 40654.929688 1 613.108320 52834.664063 1 613.119791 35950.687500 1 613.131261 108912.664063 2 613.159939 21579940.000000 338 613.177146 119849.703125 2 613.182882 95239.867188 1 613.191486 37978.890625 1 613.197223 54838.761719 1 613.202959 46028.074219 1 613.423867 37192.035156 1 614.162049 4955412.500000 78 615.152208 1163128.000000 18 616.156320 266735.000000 4 695.131889 1151534.000000 18 696.136890 156523.703125 2 697.137120 35806.941406 1 738.346725 32315.974609 1 786.690533 297872.906250 5 787.190903 179637.000000 3 787.687576 82469.585938 1 919.231614 424221.656250 7 919.737189 414719.312500 7 920.237907 177936.078125 3 920.739035 86214.585938 1 921.235291 60895.433594 1 921.737233 49524.375000 1 960.219247 1618062.000000 25 960.725266 248670.265625 4 961.226057 627794.375000 10 961.721605 75535.382813 1 962.228812 110858.625000 2 1001.210317 64845.910156 1 1001.713155 45130.898438 1 1022.258770 42851.445313 1 1042.196314 100937.445313 2 1043.194779 31947.091797 1 1059.256639 38389.558594 1 1092.765946 325092.093750 5 1093.264210 318497.875000 5 1093.769647 291296.750000 5 1094.268597 71680.039063 1 1094.761047 58602.082031 1 1095.267523 38199.636719 1 1095.767499 34403.492188 1 1133.751923 158850.859375 2 1134.256837 143567.281250 2 1134.754868 73806.132813 1 1135.260452 41098.824219 1 1136.945761 53022.628906 1 1137.278926 57670.558594 1 1137.619486 40582.847656 1 1191.809151 32086.259766 1 1225.310742 214788.375000 3 1225.813190 110647.437500 2 1226.315948 188752.062500 3 1226.810899 49452.585938 1 1227.306149 65402.449219 1 1253.310614 66977.781250 1 1253.981347 36399.417969 1 1254.300133 38624.855469 1 1266.300382 187994.109375 3 1266.802705 196305.953125 3 1267.305327 191117.593750 3 1267.799722 98580.765625 2 1268.302938 63491.910156 1 1307.290099 140149.828125 2 1307.781279 56922.589844 1 1308.290611 100661.882813 2 1342.334289 33546.199219 1 1368.660621 40222.406250 1 1368.995423 49538.363281 1 1398.847244 43483.984375 1 1399.351371 78823.945313 1 1399.845878 85937.414063 1 1400.350545 73211.531250 1 1400.835678 35071.277344 1 1439.828094 79062.476563 1 1440.333888 57690.214844 1 1440.829618 70871.117188 1 1441.832187 40408.492188 1 1485.022522 35245.281250 1 //

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