ACCESSION: MSBNK-NAIST-KNA00796
RECORD_TITLE: 3',5'-Cyclic 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$NAME: 3',5'-Cyclic AMP
CH$NAME: Cyclic adenylic acid
CH$NAME: Cyclic AMP
CH$NAME: Adenosine 3',5'-phosphate
CH$NAME: cAMP
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H12N5O6P
CH$EXACT_MASS: 329.05252
CH$SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
CH$IUPAC: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS
60-92-4
CH$LINK: CHEBI
17489
CH$LINK: KEGG
C00575
CH$LINK: KNAPSACK
C00001497
CH$LINK: NIKKAJI
J4.811I
CH$LINK: PUBCHEM 3854
CH$LINK: INCHIKEY
IVOMOUWHDPKRLL-KQYNXXCUSA-N
CH$LINK: COMPTOX
DTXSID8040436
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 9.798500 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 328.044250
PK$SPLASH: splash10-056r-0409005001-97fd793d1d14a84c3530
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
107.034937 8730.420898 1
107.036402 231980.171875 16
107.038075 9530.020508 1
112.638470 7826.384766 1
133.965678 19769.792969 1
134.019597 51167.937500 3
134.021649 7965.235352 1
134.026632 10594.158203 1
134.032789 10469.881836 1
134.034841 17946.806641 1
134.036600 12832.581055 1
134.037479 15118.065430 1
134.039239 46636.453125 3
134.041877 103531.445313 7
134.044516 260804.484375 18
134.046862 7532565.500000 515
134.048914 280005.718750 19
134.050381 23093.259766 2
134.051553 101842.632813 7
134.054193 47926.621094 3
134.055952 17763.787109 1
134.058298 19239.515625 1
134.060644 13249.472656 1
134.066803 11080.696289 1
134.073548 51934.074219 4
134.127826 17976.683594 1
134.984767 136520.921875 9
135.044046 104050.875000 7
135.047604 10734.476563 1
135.050273 341160.468750 23
135.052645 11755.444336 1
138.979783 7579.076172 1
150.979901 14257.717773 1
162.979942 27517.003906 2
164.995393 14066.953125 1
174.979931 28329.880859 2
191.019518 12920.901367 1
192.990400 204589.156250 14
193.993680 8426.993164 1
327.733929 24924.078125 2
327.941402 61467.062500 4
327.948134 10887.609375 1
327.954866 7741.878906 1
327.968332 12849.716797 1
327.977309 9688.561523 1
327.980676 9701.379883 1
327.984042 8340.551758 1
327.987409 9707.578125 1
327.991898 13276.232422 1
327.998632 23179.390625 2
328.001999 14660.561523 1
328.005366 15624.580078 1
328.008733 19401.589844 1
328.015467 55764.156250 4
328.025569 130273.468750 9
328.036793 303088.406250 21
328.044651 14622028.000000 999
328.053631 350510.937500 24
328.058122 24768.335938 2
328.062612 125342.320313 9
328.068226 18243.589844 1
328.072716 63658.417969 4
328.079452 22386.832031 2
328.081698 15877.867188 1
328.088434 25372.160156 2
328.091803 14788.982422 1
328.097417 17024.316406 1
328.106399 11315.873047 1
328.108645 8679.127930 1
328.113137 10509.703125 1
328.122120 14954.483398 1
328.133350 9733.076172 1
328.142334 10944.569336 1
328.146826 64732.425781 4
328.354691 20605.576172 1
328.943402 7382.963867 1
329.027955 11586.634766 1
329.047125 1501073.125000 103
329.052763 21405.832031 1
329.056147 36562.230469 2
329.065169 11999.633789 1
330.047404 100516.085938 7
330.053068 11243.977539 1
331.051114 7466.969727 1
396.032348 14909.055664 1
402.010573 63114.992188 4
426.011259 16207.738281 1
427.969950 12212.524414 1
435.977481 20354.679688 1
656.216131 8033.403320 1
656.804073 22446.714844 2
656.966294 10264.650391 1
657.014017 18653.662109 1
657.042654 43594.140625 3
657.058563 18575.939453 1
657.074474 110118.929688 8
657.096750 7521991.500000 514
657.122209 134642.625000 9
657.134939 9319.654297 1
657.147670 45003.675781 3
657.166767 7635.338867 1
657.176315 23940.492188 2
657.195413 7862.101563 1
657.220878 11582.580078 1
657.389622 23393.173828 2
657.979143 8415.440430 1
658.046112 9776.537109 1
658.078005 31582.818359 2
658.100332 1676807.875000 115
658.116280 18319.037109 1
658.125850 29481.406250 2
658.151369 10372.006836 1
659.103018 195898.703125 13
660.104793 18436.925781 1
679.079074 182574.796875 12
680.083191 29697.224609 2
711.015554 18325.509766 1
719.023763 21414.060547 1
720.022886 7480.181152 1
757.024112 7441.659668 1
986.050750 10920.233398 1
986.097551 20062.281250 1
986.150206 2178993.500000 149
986.179461 23675.417969 2
986.197015 33474.562500 2
986.243826 11172.313477 1
987.151456 461147.718750 32
988.154232 81350.375000 6
989.152659 11377.570313 1
1008.129660 30463.890625 2
1009.140352 11821.683594 1
1029.946106 8657.224609 1
1040.061756 9718.785156 1
1315.194226 52421.781250 4
1315.212248 49143.953125 3
1316.213091 27399.666016 2
1317.197013 11991.253906 1
//
