MassBank Record: KNA00816



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

ACCESSION: KNA00816
RECORD_TITLE: AMP; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 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

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 8.861440 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 346.054596
PK$SPLASH: splash10-0007-2109007000-36a2436978d5f6f2838e PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 107.036402 60890.656250 4 118.818540 13881.023438 1 134.041584 35176.261719 2 134.044809 42081.402344 3 134.047155 1385663.375000 85 134.049794 38447.984375 2 134.052140 19167.240234 1 134.074135 8342.131836 1 135.044046 18637.013672 1 135.050273 54566.343750 3 138.980092 137314.703125 8 150.977097 8667.500000 1 150.979901 302213.375000 18 150.982354 9241.058594 1 175.024544 51730.812500 3 191.019019 35202.371094 2 192.990400 148975.218750 9 210.996351 12104.276367 1 211.000984 489292.531250 30 211.005616 11449.417969 1 212.004015 19247.673828 1 345.718976 26261.072266 2 345.904865 8582.660156 1 345.936469 8269.795898 1 345.942547 63822.195313 4 345.953488 12441.361328 1 345.958351 10482.682617 1 345.963214 8890.283203 1 345.968077 10765.918945 1 345.970509 8619.276367 1 345.985099 22939.972656 1 345.992394 13441.049805 1 345.999690 24389.251953 1 346.011850 24919.998047 2 346.016714 30999.816406 2 346.024010 71008.414063 4 346.034955 120431.835938 7 346.044684 319701.062500 20 346.054414 16341238.000000 999 346.065360 287525.718750 18 346.075091 136309.125000 8 346.083606 50038.710938 3 346.087255 54844.394531 3 346.090904 20983.646484 1 346.094553 20865.818359 1 346.096986 23141.568359 1 346.099419 21778.140625 1 346.109151 21065.318359 1 346.115234 10836.719727 1 346.118884 9250.827148 1 346.122534 16809.921875 1 346.126183 17808.199219 1 346.143217 14930.276367 1 346.148083 10655.417969 1 346.154167 11449.497070 1 346.157818 8209.997070 1 346.166335 63823.535156 4 346.174853 9500.690430 1 346.391558 22622.388672 1 347.036790 10459.376953 1 347.047783 29521.181641 2 347.057555 1603658.500000 98 348.058929 136413.031250 8 349.060948 14606.434570 1 360.069901 27451.542969 2 426.021226 100335.609375 6 444.022662 60818.515625 4 479.940911 11835.908203 1 480.002498 12741.682617 1 498.068795 12269.750977 1 504.939125 12162.542969 1 522.086723 37842.343750 2 529.945447 12982.709961 1 567.161240 9704.488281 1 569.174919 9734.580078 1 692.163821 14565.316406 1 692.800742 36341.968750 2 692.921340 13430.308594 1 692.942017 8762.408203 1 692.962695 14531.926758 1 692.983373 11999.583984 1 692.997160 13525.798828 1 693.010947 18616.761719 1 693.017840 12208.286133 1 693.031628 40885.414063 2 693.062651 70105.789063 4 693.090229 190602.484375 12 693.117809 13177453.000000 806 693.148838 158304.453125 10 693.176421 82822.007813 5 693.190213 17736.943359 1 693.200558 27154.189453 2 693.210902 30360.134766 2 693.221247 11832.006836 1 693.231592 12916.254883 1 693.238489 14890.629883 1 693.245386 13190.458984 1 693.272975 11185.149414 1 693.321260 10757.530273 1 693.369549 8295.886719 1 693.435093 35729.152344 2 693.804383 9988.862305 1 694.059952 16202.743164 1 694.073771 14904.214844 1 694.091044 49060.351563 3 694.101409 19863.228516 1 694.118684 3188135.000000 195 694.149780 42890.328125 3 694.180878 19226.863281 1 695.121728 559327.250000 34 696.126948 44756.125000 3 707.130799 24952.273438 2 715.098572 90664.273438 6 716.100383 14277.144531 1 737.036659 26766.931641 2 746.028449 10002.414063 1 747.038112 12536.897461 1 877.007017 8255.086914 1 916.240722 11817.226563 1 1040.074430 14271.089844 1 1040.131468 36626.492188 2 1040.182171 3323791.500000 203 1040.239217 32386.746094 2 1040.289929 16271.547852 1 1041.127205 11251.084961 1 1041.184329 950679.000000 58 1041.222414 8800.492188 1 1041.241458 9156.135742 1 1042.187936 168938.781250 10 1043.186629 33449.371094 2 1054.196513 10723.836914 1 1062.163107 19815.687500 1 1213.714966 28561.505859 2 1214.218411 30516.195313 2 1214.714171 12284.215820 1 1387.240910 230717.062500 14 1387.299483 8234.791992 1 1387.738895 47868.429688 3 1388.246921 140429.687500 9 1388.755225 18701.121094 1 1389.254026 45412.355469 3 1390.252434 13773.643555 1 //