ACCESSION: MSBNK-NAIST-KNA00596
RECORD_TITLE: AMP; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY
UDMBCSSLTHHNCD-KQYNXXCUSA-N
CH$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 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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//
