MassBank Record: KNA00596



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

ACCESSION: KNA00596
RECORD_TITLE: AMP; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.18, 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 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
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 8.867760 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 346.054749
PK$SPLASH: splash10-03dm-0007009001-28eec7e3336a3aae43ce PK$NUM_PEAK: 282 PK$PEAK: m/z int. rel.int. 107.036402 23683.857422 2 112.676424 7473.486816 1 128.035194 98152.023438 9 134.041291 9408.132813 1 134.042464 11366.009766 1 134.044809 23113.865234 2 134.047448 733282.562500 65 134.049794 22966.453125 2 134.052140 10194.589844 1 135.044936 9366.859375 1 135.050273 24943.275391 2 138.980092 76141.187500 7 141.066759 7747.126465 1 143.043558 7656.759277 1 143.046144 208927.437500 19 145.061542 7123.971680 1 146.045563 17708.748047 2 150.041817 6246.141113 1 150.979901 165018.937500 15 153.066748 22691.847656 2 155.082528 15734.048828 1 160.007336 42852.000000 4 162.979942 5881.772461 1 166.098428 7943.390137 1 167.046013 8748.920898 1 169.061569 18024.208984 2 175.017982 14157.831055 1 177.033487 33887.578125 3 179.045981 23664.150391 2 181.061683 6402.199219 1 184.108595 13286.494141 1 185.056175 12607.033203 1 192.990400 85296.070313 8 196.061192 33614.125000 3 197.056138 29371.412109 3 198.088171 7820.166504 1 199.072070 10947.056641 1 203.049089 32163.794922 3 210.087874 55140.019531 5 210.991140 6366.639160 1 210.996351 7134.305664 1 211.000984 251445.546875 22 212.004015 7946.625488 1 226.082744 7157.341309 1 228.098657 22771.404297 2 242.078035 7802.185059 1 254.077796 93667.632813 8 260.087862 14325.419922 1 272.075204 7201.300781 1 272.081987 15402.838867 1 272.084531 9946.734375 1 272.088771 740530.937500 66 272.095554 14998.404297 1 272.103186 7784.051270 1 273.091260 64875.992188 6 274.092442 6007.194824 1 276.017801 7183.395020 1 280.859527 8980.369141 1 288.065929 49228.351563 4 294.028071 10855.671875 1 304.052330 6714.710449 1 304.060343 304107.062500 27 305.063527 25743.886719 2 305.982676 8480.771484 1 306.051451 9015.874023 1 306.060555 32234.681641 3 306.068648 58751.093750 5 306.076742 2711225.500000 240 306.084835 54894.304688 5 306.093941 30918.673828 3 306.097988 6305.811523 1 306.102035 7176.642578 1 306.106083 5855.361816 1 306.169838 7411.905762 1 307.072645 15971.765625 1 307.079762 231521.515625 21 308.071374 89499.468750 8 308.079547 13961.367188 1 309.074984 7400.443359 1 338.048474 186217.453125 16 339.052363 16428.691406 1 340.044144 8232.347656 1 345.718976 17441.806641 2 345.942547 35387.964844 3 345.955920 6629.282227 1 345.972940 7662.407715 1 345.982667 6656.268555 1 345.986315 5671.143066 1 345.992394 9403.165039 1 345.997258 8723.329102 1 346.004554 10166.211914 1 346.008202 6946.729980 1 346.014282 16148.681641 1 346.016714 12412.039063 1 346.024010 41488.640625 4 346.034955 122151.390625 11 346.044684 226925.718750 20 346.054414 11280288.000000 999 346.064144 210405.046875 19 346.075091 119894.507813 11 346.079956 28926.550781 3 346.086038 30718.808594 3 346.089688 21468.507813 2 346.096986 18149.277344 2 346.100636 11521.164063 1 346.103069 6468.000488 1 346.106718 7745.585449 1 346.110368 11383.681641 1 346.115234 8107.007324 1 346.118884 6814.836914 1 346.123750 7167.384277 1 346.134700 8324.156250 1 346.138350 5939.811523 1 346.152950 5667.284668 1 346.167552 31589.474609 3 346.391558 17902.968750 2 347.039232 10666.206055 1 347.047783 17482.277344 2 347.057555 1097481.625000 97 347.067327 19627.845703 2 347.078322 10400.676758 1 348.058929 91549.632813 8 349.062180 11842.192383 1 360.069901 9913.873047 1 378.896017 35052.207031 3 426.021226 40661.437500 4 444.022662 155976.750000 14 445.026650 13546.664063 1 445.980659 6757.335449 1 480.981529 25983.601563 2 482.101522 17946.525391 2 489.992737 6419.456543 1 497.106255 15430.335938 1 504.939125 136523.671875 12 505.943866 7960.244629 1 513.952153 81900.156250 7 514.955225 9677.278320 1 522.951000 35066.441406 3 529.945447 71015.171875 6 530.949493 7410.215820 1 531.963350 8778.903320 1 543.087646 5984.548340 1 543.104385 11273.273438 1 543.123515 716104.437500 63 543.142647 9255.535156 1 543.166563 6569.610352 1 544.126893 117023.351563 10 545.130649 12848.661133 1 547.957442 22128.062500 2 554.123179 22677.031250 2 559.957722 10381.620117 1 593.136362 22035.890625 2 610.355132 11155.267578 1 610.879665 23542.308594 2 610.953838 6322.131348 1 610.999490 7041.447266 1 611.010904 6730.682617 1 611.028025 7651.626465 1 611.033732 6096.817383 1 611.048001 11251.985352 1 611.056562 11092.500977 1 611.073685 28029.378906 2 611.099371 83692.835938 7 611.122205 148432.187500 13 611.145040 9820597.000000 870 611.167876 138997.562500 12 611.193568 81314.148438 7 611.204987 21040.462891 2 611.216406 19875.697266 2 611.227826 15807.208984 1 611.244956 12085.683594 1 611.250667 8036.792480 1 611.273509 8847.384766 1 611.307774 6839.671387 1 611.407731 21338.058594 2 611.882146 6225.197754 1 611.936481 10709.332031 1 612.073783 7016.732422 1 612.102393 23106.419922 2 612.125283 37731.058594 3 612.148174 2481186.250000 220 612.171066 35858.250000 3 612.196821 19611.632813 2 612.411512 5739.777832 1 613.116491 10165.701172 1 613.139437 618461.500000 55 613.150911 120521.671875 11 613.159517 19771.998047 2 614.141737 89362.093750 8 614.153239 15061.315430 1 615.132084 5684.967773 1 615.143614 12464.048828 1 633.126035 30283.853516 3 653.139980 6894.720703 1 665.063834 12379.625977 1 692.797297 13704.928711 1 693.031628 15571.600586 1 693.062651 47682.746094 4 693.090229 91765.992188 8 693.100571 66004.414063 6 693.117809 5983291.000000 530 693.145390 79218.054688 7 693.176421 45477.992188 4 693.190213 12345.519531 1 693.200558 10708.354492 1 693.217799 8375.500977 1 693.238489 6283.580078 1 693.435093 11605.495117 1 694.066861 13310.005859 1 694.094499 26205.513672 2 694.122139 1338296.750000 119 694.149780 16242.726563 1 694.180878 10805.134766 1 695.121728 193385.562500 17 696.126948 22196.828125 2 702.007484 6308.683594 1 707.134352 7707.939941 1 709.110211 104409.515625 9 710.113761 16846.824219 1 711.105112 6882.834961 1 715.098572 20925.103516 2 717.075278 10877.210938 1 737.036659 10584.699219 1 852.004491 36156.128906 3 853.006165 6990.546875 1 861.016708 27275.371094 2 877.007017 11663.985352 1 890.186408 24800.666016 2 958.066424 5887.400879 1 958.116849 20570.349609 2 958.161676 41146.625000 4 958.178487 26497.009766 2 958.206506 2982144.500000 264 958.251338 31253.939453 3 958.284965 12931.566406 1 958.301779 18874.011719 2 958.324198 5694.761719 1 958.722272 7059.168945 1 959.120594 5731.479004 1 959.165491 14709.818359 1 959.182328 13864.934570 1 959.210391 991738.187500 88 959.255294 11549.186523 1 959.305814 7035.877441 1 960.210233 173879.375000 15 961.206009 39572.769531 4 962.208973 12173.351563 1 980.191966 7004.855957 1 999.698276 7453.821777 1 1040.182171 329774.500000 29 1041.184329 98142.343750 9 1042.181579 26182.794922 2 1090.758957 5783.447266 1 1117.089212 12887.572266 1 1126.109054 8519.190430 1 1131.734605 18232.349609 2 1132.238292 22631.140625 2 1132.742316 14416.958984 1 1133.253884 7274.268555 1 1142.091331 5753.762695 1 1172.722905 15191.244141 1 1173.223835 12968.406250 1 1199.054058 6641.248047 1 1223.293830 26268.224609 2 1224.304889 14258.459961 1 1264.777694 8587.845703 1 1265.279231 7056.621582 1 1305.266298 103763.851563 9 1305.765369 11807.415039 1 1306.273647 62164.363281 6 1306.782221 7608.131348 1 1307.273232 25708.615234 2 1308.265024 8163.414551 1 1387.250672 29451.912109 3 1388.246921 14712.833984 1 1389.254026 5655.721680 1 1437.811504 9250.157227 1 1438.306051 8180.454590 1 1438.831787 7788.667480 1 1478.787093 8071.871582 1 1479.292183 8581.297852 1 1479.808287 10176.264648 1 //