ACCESSION: MSBNK-NAIST-KNA00197
RECORD_TITLE: AMP; 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] 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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//
