MassBank Record: KNA00447



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

ACCESSION: KNA00447
RECORD_TITLE: AMP; LC-ESI-ITFT; MS; POS
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 Adenine (exact mass = 135.0545) 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 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 8.618435 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 348.070129
PK$SPLASH: splash10-0002-0109000000-2a1aeed6750c948a7bf0 PK$NUM_PEAK: 117 PK$PEAK: m/z int. rel.int. 100.111848 121371.015625 2 101.095699 39473.277344 1 136.057619 126222.046875 2 136.059418 91281.554688 2 136.061516 5795451.000000 108 136.063614 108686.500000 2 136.064514 84928.125000 2 136.066313 41152.585938 1 137.058627 39268.800781 1 137.064689 225963.093750 4 137.132002 89188.375000 2 141.958490 148224.468750 3 149.023248 132066.625000 2 153.075613 30575.228516 1 155.142891 158299.015625 3 158.002552 43062.546875 1 158.096003 33447.937500 1 163.132671 214349.406250 4 170.096285 74629.882813 1 171.149125 1332259.750000 25 172.152025 72630.273438 1 174.127584 512991.281250 10 179.063200 114502.890625 2 182.984796 123132.468750 2 186.184865 33778.179688 1 187.126060 464384.500000 9 199.180373 162211.171875 3 208.190213 29888.695313 1 214.025462 29947.175781 1 220.111991 45122.406250 1 222.011682 65778.726563 1 223.063237 286939.687500 5 224.127985 575792.187500 11 225.130812 27818.517578 1 226.015823 34724.851563 1 233.173966 52967.984375 1 234.538449 52542.523438 1 279.158552 34452.644531 1 282.221186 36638.714844 1 346.193894 47773.769531 1 347.730786 51930.332031 1 347.863101 40462.550781 1 347.957482 152389.687500 3 347.975873 28377.121094 1 347.983229 27687.042969 1 347.995491 39402.726563 1 348.000396 40726.996094 1 348.010205 33711.156250 1 348.015111 43299.992188 1 348.022468 40365.515625 1 348.027374 57702.359375 1 348.034732 93235.171875 2 348.039638 103168.765625 2 348.043317 89224.796875 2 348.050676 248878.343750 5 348.060488 633922.687500 12 348.070300 53595692.000000 999 348.077660 631871.250000 12 348.081340 500641.343750 9 348.089926 249697.734375 5 348.093606 105174.570313 2 348.098513 120750.828125 2 348.103420 85981.687500 2 348.108327 53485.394531 1 348.110781 53058.574219 1 348.115688 61642.726563 1 348.120595 27758.300781 1 348.123049 29522.699219 1 348.127957 33051.058594 1 348.137772 44200.015625 1 348.142680 42654.050781 1 348.147588 41668.277344 1 348.154950 30526.767578 1 348.183173 155700.875000 3 348.277685 38140.472656 1 348.409083 53547.992188 1 348.694240 34366.425781 1 349.053643 27612.234375 1 349.062266 75772.953125 1 349.072120 6602195.500000 123 349.080744 75414.304688 1 349.083208 57174.800781 1 349.962003 42750.152344 1 350.074560 740436.687500 14 351.076354 36788.847656 1 359.053706 31305.128906 1 360.047857 60695.324219 1 370.026950 56867.261719 1 370.051151 27748.599609 1 374.525768 53731.968750 1 375.028714 96554.898438 2 391.282894 695556.812500 13 392.286254 129109.953125 2 426.356690 30648.935547 1 436.339497 55701.656250 1 526.336676 93748.296875 2 533.579221 40273.832031 1 543.557782 33301.660156 1 695.104195 35399.035156 1 695.131889 3997927.750000 75 695.156122 30188.097656 1 695.166508 27336.707031 1 696.136890 705136.000000 13 697.137120 117461.125000 2 707.109903 28070.580078 1 738.346725 38656.812500 1 749.049708 42641.925781 1 1042.196314 829922.000000 15 1042.698547 90888.421875 2 1043.201143 258926.671875 5 1044.201054 55228.679688 1 1215.726529 80187.750000 1 1216.231105 72187.375000 1 1216.727979 51348.503906 1 1389.261674 144113.453125 3 1389.760628 41189.539063 1 1390.259850 73618.226563 1 //