Mercurial > repos > melpetera > acorrf
view ACorF/data/default_list.csv @ 1:86ee1a3d5723 draft
Uploaded
| author | melpetera |
|---|---|
| date | Wed, 30 Oct 2019 06:45:19 -0400 |
| parents | |
| children |
line wrap: on
line source
adduit -2H+Na+K 59.9378259 adduit H 1.007825032 adduit -H+K 37.95588165 adduit -H+Na 21.98194425 adduit -3H+3Na 65.94583274 adduit -4H+4K 151.8235266 adduit -4H+4Na 87.92777699 adduit -3H+3K 113.8676449 adduit -2H+2K 75.9117633 adduit -2H+2Na 43.9638885 adduit 2H 2.015650064 adduit Cl 34.96885268 adduit -2H+Ca 37.94694092 isotope 13C db 0.501677419 isotope 13C 1.003354838 isotope 15N 0.997034893 isotope 18O 2.00424638 isotope 34S 1.9957959 isotope 41K 1.99811908 isotope 37Cl 1.99704991 isotope 13C2 2.006709676 isotope 13C3 3.010064513 isotope 13C+37Cl 3.000404748 isotope 13C+18O 3.007601218 isotope 13C+34S 2.999150738 isotope 44Ca 3.99289082 adduit CH3OH 32.02621475 adduit CH3CN 41.0265491 adduit H2O 18.01056468 adduit 2(H2O 36.02112937 adduit NaCl 57.95862196 adduit HCOOH 46.0054793 adduit +(HCOOH)+(HCOOK) 129.9668403 adduit +(HCOOH)+(HCOONa) 113.9929029 adduit +(HCOOH)+2(HCOONa) 181.9803264 adduit HCOOK 83.96136095 adduit +(HCOOK)+(HCOONa) 151.9487845 adduit HCOONa 67.98742355 adduit 2(HCOOH) 92.01095861 adduit +2(HCOOH)+(HCOOK) 175.9723196 adduit +2(HCOOH)+(HCOONa) 159.9983822 adduit 2(HCOOK) 167.9227219 adduit 2(HCOONa) 135.9748471 fragment C11H18O9 294.0950822 fragment C12H16O12 352.064176 fragment C12H20O9 308.1107322 fragment C2H2O 42.01056468 fragment C2H3. 27.0229265 fragment C2H3N 41.0265491 fragment C2H3NO3 89.01129296 fragment C2H3O. 43.01784112 fragment C2H4 28.03130013 fragment C2H4N. 42.03382553 fragment C2H4O 44.02621475 fragment C2H5. 29.03857656 fragment C2H5N 43.04219916 fragment C2H5NO2 75.0320284 fragment C2H5O. 45.03349118 fragment C2H5O6P 155.9823745 fragment C2H6 30.04695019 fragment C2H7N 45.05784922 fragment C2HNO2 71.00072827 fragment C3H4O3 88.01604399 fragment C3H5. 41.03857656 fragment C3H5NO2 87.0320284 fragment -(C3H5O2NS)-(NH3) 136.0306485 fragment C3H5O2NS 119.0040994 fragment C3H6 42.04695019 fragment C3H6O3 90.03169405 fragment C3H7. 43.05422662 fragment C3H7O2N 89.04767846 fragment C3H7O2NS 121.0197495 fragment C3H7O6P 169.9980246 fragment C4H6 54.04695019 fragment C4H6O2 86.03677943 fragment C4H6O4 118.0266087 fragment C4H7. 55.05422662 fragment C4H8O3 104.0473441 fragment C4H9 57.07042529 fragment C5H7O3N 129.0425931 fragment C5H8O3NS 162.0224891 fragment C5H8O4 132.0422587 fragment C6H10O4 146.0579088 fragment -(C6H10O5)-(H2O) 180.0633881 fragment C6H10O5 162.0528234 fragment C6H10O7 194.0426527 fragment C6H8O6 176.032088 fragment CH2O 30.01056468 fragment -(CH2S)-(HCOOH) 91.99320037 fragment -(CH2S)-(NH3) 63.01427016 fragment CH2S 45.98772106 fragment CH3. 15.0229265 fragment CH3COO. 59.01275574 fragment CH3COOH 60.02112937 fragment CH3N 29.0265491 fragment CH3O. 31.01784112 fragment CH3OH 32.02621475 fragment CH4 16.03130013 fragment CH4N. 30.03382553 fragment -(CH4S)-(HCOOH) 94.00885043 fragment -(CH4S)-(NH3) 65.02992022 fragment CH4S 48.00337113 fragment CH5N 31.04219916 fragment Cl. 34.96830408 fragment CO 27.99491462 fragment -(CO2)-(CO) 71.98474386 fragment CO2 43.98982924 fragment -(H2)-(NH3) 19.04219916 fragment H2 2.015650064 fragment -(H2O)-(CO2) 62.00039392 fragment -(H2O)-(HCOOH) 64.01604399 fragment -(H2O)-(NH3) 35.03711378 fragment H2O 18.01056468 fragment -(H2O)-2(CO2) 105.9902232 fragment -(H2S)-(H2O) 51.99828575 fragment H2S 33.98772106 fragment H2SO4 97.96737954 fragment H3PO4 97.97689521 fragment HCl 35.97667771 fragment HCN 27.01089903 fragment -(HCOOH)-(HCN) 73.01637834 fragment HCOOH 46.0054793 fragment HS. 32.97934743 fragment -(NC3H9)-(CH3COOH) 119.0946287 fragment -(NC3H9)-(H2O) 77.08406397 fragment -(NC3H9)-(HCOOH) 105.0789786 fragment NC3H9 59.07349929 fragment NaCl 57.95862196 fragment NH2CO. 44.01309008 fragment -(NH3)-(CO2)-(H2O) 79.02694302 fragment -(NH3)-(CO2) 61.01637834 fragment -(NH3)-(CONH) 60.03236275 fragment -(NH3)-(HCOOH) 63.0320284 fragment NH3 17.0265491 fragment NH3CO 45.02146372 fragment NHCO 43.00581365 fragment OH. 17.00219105 fragment PO3 78.95850549 fragment SO2 63.96190024 fragment SO3 79.95681486 fragment -2(H2O)-(CO2) 80.01095861 fragment -2(H2O)-(HCOOH)-(NH3) 99.05315777 fragment -2(H2O)-(HCOOH) 82.02660867 fragment 2(H2O) 36.02112937 fragment 2(HCOOH) 92.01095861 fragment -2(NH3)-(CO)-(CO2) 106.0378421 fragment -2(NH3)-(CO) 62.04801281 fragment 2(NH3) 34.05309819 fragment 3(H2O) 54.03169405 fragment 3(NH3) 51.07964729 fragment 4(H2O) 72.04225874 fragment C10H11O3N5 249.0861892 fragment C10H13O4N5 267.0967539 fragment C10H14O7N5P 347.0630844 fragment C10H15O5N5 285.1073186 fragment C2H3NO2 73.01637834 fragment C2H4O2 60.02112937 fragment C2H5NO3 91.02694302 fragment C2H6O2 62.03677943 fragment C2H6O3 78.03169405 fragment -(C2H6O3)-(H2O) 96.04225874 fragment C2H6O4 94.02660867 fragment C2H7NO2 77.04767846 fragment C3H10O5 126.0528234 fragment -(C3H6O3)-(CHNO) 133.0375077 fragment C3H6O4 106.0266087 fragment C3H8O3 92.04734412 fragment C3H8O4 108.0422587 fragment C4H10O5 138.0528234 fragment C4H5NO3 115.026943 fragment C4H8O4 120.0422587 fragment C5H10O4 134.0579088 fragment C5H13O4N 151.0844579 fragment C6H11O4N 161.0688078 fragment C6H11O5N 177.0637225 fragment C6H13O5N 179.0793725 fragment C5H10O5 150.0528234 fragment C5H10O6 166.047738 fragment C5H12O2 104.0837296 fragment -(C5H12O2)-(H2O) 122.0942943 fragment C5H5N5 135.0544952 fragment C5H5ON5 151.0494098 fragment C5H6O2 98.03677943 fragment C5H7O2N5 169.0599745 fragment -(C5H7O3N)-(CO2) 173.0324223 fragment -(C5H7O3N)-(H2O) 147.0531578 fragment C5H8N3 110.0718223 fragment C5H8O3 116.0473441 fragment C5H8O5N5P 249.026305 fragment C5H9O3 117.0551691 fragment C5H9O6P 196.0136746 fragment C5H9O7P 212.0085893 fragment C6H10O3 130.0629942 fragment -(C6H10O3)-(H2O) 148.0735589 fragment C6H11O4N3PS 252.0207885 fragment C6H11O4NPS 224.0146405 fragment C6H12O5 164.0684735 fragment C6H14O6 182.0790382 fragment C6H14O7 198.0739528 fragment C6H16O7 200.0896029 fragment C6H16O8 216.0845175 fragment C6H8N3 122.0718223 fragment C6H8NS 126.0377453 fragment C7H5ON5 175.0494098 fragment C7H6ON6 190.0603088 fragment C7H7O2N5 193.0599745 fragment C7H11O6N 205.0586371 fragment C8H14O7 222.0739528 fragment C8H5O3N5 219.039239 fragment C8H7O4N5 237.0498037 fragment C9H10O4N2 210.0640568 fragment C9H11O3N3 209.0800412 fragment C9H11O4N3 225.0749558 fragment C9H12O5N2 228.0746215 fragment C9H12O6N3P 289.0463717 fragment C9H13O4N3 227.0906059 fragment C9H14O7N3P 307.0569364 fragment C9H16O8 252.0845175 fragment CH2N2 42.02179806 fragment -(CH2O)-(H2O) 48.02112937 fragment CH5NO 47.03711378 fragment -(H3PO4)-(CHNO) 140.9827089 fragment -(H3PO4)-(H2O) 115.9874599 fragment -(H3PO4)-(NH3) 115.0034443 fragment HPO3 79.96633052