ACCESSION: MSBNK-NAIST-KNA00816
RECORD_TITLE: AMP; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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
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$CHROMATOGRAPHY: RETENTION_TIME 8.861440 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
//
