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Figure S-2. Number of chemical possibilities against various parameters. Composition possibilities found in Xcalibur® software for 12 listed compounds (m/zmonoisotopic) against (a) MA tolerance or (b) against two sets of atoms C0-30, H0-60, O0-15, N0-10, P0-3, S0-3, with or without Cl0-3, F0-3, Br0-3 (MA tolerance = ±2 ppm). (c) Number of hits in Chemspider and Pubmed for 30 chemical formulae (listed in the left-hand side). (d) Number of hits in Chemspider for the same formulae with ≥ 1, ≥ 10 or ≥ 1,000 links to Pubmed. The table in the right-hand side depicts the number of entries as means, minimum and maximum values for these 30 formulae. (e) Number of entries/hits found in Chempsider or CAS registry against MW (from [27,34]). (f) Number of compounds found in mzcloud database (https://www.mzcloud.org) against m/z value of MSn fragment ions. (g) Number of hits found in HMDB for 8 listed compounds taking into account 1) all adduct possibilities (33 adducts in positive mode) or 2) the pseudo-molecular ion, [M+H+]+, only. Figure S-2 List of the m/z monoisotopic considered (a) Chemical Composition C8H9NO2 C9H7O3 C11H15NO2 C16H21NO2 C20H23N C14H17O7 200 in Xcalibur® from the m/z listed above Number of chemical compositions found 150 100 50 0 0 5 10 100 10 1 0 2 4 6 MA tolerance [ppm] Compound name quetiapine flecainide HisMetMet* O-methyPBO-glucuronide* imatinib PB-O glucuronie-N acetylhexopyranosylamine* (b) C0-30, H0-60, O0-15, N0-10, P0-3, S0-3 1000 m/z 152.0706 163.0401 194.1176 260.1645 278.1903 297.0980 8 10 Number of chemical compositions found in Xcalibur® from the m/z listed above with MA tolerance = ± 2ppm and 2 possibilities of chemical composition Compound name paracetamol coumaric acid* MDMA propranolol amitriptiline phenyl ethanol glucuronide* * negative mode Chemical Composition C21H25N3O2S C17H20N2O3F6 C16H27N5O4S2 C19H21O11N2 C29H31N7O m/z 384.1740 415.1451 416.1432 453.1151 494.2663 C26H32O15N3 626.1839 C0-30, H0-60, O0-15, N0-10, P0-3, S0-3, C0-30, H0-60, O0-15, N0-10, P0-3, S0-3, Cl0-3, F0-3, Br0-3 100 10 400 200 0 1 100 300 0 500 m/zmonoisotopic 500 700 (c) 10'000 HMDB Chemspider number of Hits ◊ 1'000 100 10 1 0 5 10 15 20 25 30 number of isomers with references in Pubmed ◊ (according to Chemspider) Figure S-2 (d) 20 ≥ 1 hits in Pubmed 18 ≥ 10 hits in Pubmed 16 ≥ 1,000 hits in Pubmed 14 12 10 8 6 4 2 0 0 5 10 15 20 25 Chemical formulae Chemical formulae * * Chemical Formulae (ordered by increasing number of hits in Chemspider) Number of Hits in 1. C33H62NO8P, 2. C41H85N2O6P, 3. C18H23N9O4S3, 4. C25H44NO7P, 5. C40H81NO5, ◊ Chemspider with HMDB 6. C49H88NO8P, 7. C47H88O5, 8. C21H39N7O12, 9. C11H18N5O13P3, 10. C23H41NO5, 11. C7H19N3, 12. C3H7NO2, 13. C6H15N, 14. C28H28O6, 15. C28H32O15, Chemspider > 1 (10) references in Pubmed mean 3 844 4 (1) 21. C10H13N5O4, 22. C7H15NO3, 23. C6H9N3O, 24. C10H12ClNO2, 25. C8H13NO2, min 1 2 1 (0) 26. C17H21NO4, 27. C11H15NO, 28. C10H15NO3, 29. C16H25NO4, 30. C12H15NO4 max 12 4'933 20 (5) 16. C5H9N3, 17. C17H33NO4, 18. C18H26O6, 19. C29H46O3, 20. C5H12N2O2, 30 * Figure S-2 (e) (f) 14x106 Number of entries 12x106 10x106 8x106 CAS registry Chemspider database 6x106 4x106 Number of compounds found in mzcloud 1,000 1,600 1,400 1,200 1,000 800 600 100 400 200 0 0 100 200 300 400 500 10 2x106 R² = 0.777 1 - 0 100 200 300 400 m/z value of MSn fragment ions MW ranges 500 Figure S-2 (g) [M+H]+ adducts only all positive adducts 70 Hit number in HMDB with ± 10 ppm MA tolerance 63 59 60 50 45 40 40 # Compound #1 #2 #3 #4 #5 #6 #7 #8 paracetamol cafein MDMA propranolol amitriptiline quetiapine flecainide imatinib m/z 152.0706 195.0877 194.1176 260.1645 278.1903 384.1740 415.1451 494.2663 30 24 20 20 11 12 13 12 8 10 4 6 4 1 1 0 #1 #2 #3 #4 #5 #6 #7 Accurate m/z values (Compound #) #8