ACCESSION: MSBNK-NAIST-KNA00447
RECORD_TITLE: AMP; LC-ESI-ITFT; MS; POS
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 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
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 8.618435 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//