Compound characterization data — Mueller and Hopfgartner, 2026

Patrick Mueller, Gérard Hopfgartner. “3-dimensional mass spectral libraries for improved metabolites identification using collision energy profiles of protonated and radical cation precursors.” ChemRxiv (2026). https://doi.org/10.26434/chemrxiv.15007908/v1

Values presented only in mass spectra, chromatograms, collision-energy profiles, or other plots or images were not transcribed

Radical-cation collision-energy profiles
APPI-CID radical cation, Reserpine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 607.2639 / 40 / 3882 / C₃₃H₃₉N₂O₉ / −1.11 / −1.0086 / H / TRUE \| 2 / 396.2031 / 21 / 2485 / C₂₃H₂₈N₂O₄ / −1.26 / −212.0694 / C₁₀H₁₂O₅ / TRUE \| 3 / 381.1804 / 22 / 1771 / C₂₂H₂₅N₂O₄ / −0.48 / −227.0921 / C₁₁H₁₅O₅ / TRUE \| 4 / 397.2114 / 38 / 1286 / C₂₃H₂₉N₂O₄ / −0.78 / −211.0611 / C₁₀H₁₁O₅ / TRUE \| 5 / 395.1957 / 50 / 1148 / C₂₃H₂₇N₂O₄ / −0.83 / −213.0768 / C₁₀H₁₃O₅ / TRUE \| 6 / 593.2484 / 38 / 874 / C₃₂H₃₇N₂O₉ / −0.96 / −15.0241 / CH₃ / TRUE \| 7 / 365.1852 / 44 / 530 / C₂₂H₂₅N₂O₃ / −0.77 / −243.0873 / C₁₁H₁₅O₆ / TRUE \| 8 / 577.2530 / 33 / 462 / C₃₂H₃₇N₂O₈ / −1.44 / −31.0195 / CH₃O / TRUE \| 9 / 214.1100 / 22 / 452 / C₁₃H₁₄N₂O / −0.06 / −394.1625 / C₂₀H₂₆O₈ / TRUE \| 10 / 195.0649 / 47 / 373 / C₁₀H₁₁O₄ / −0.29 / −413.2076 / C₂₃H₂₉N₂O₅ / TRUE
APPI-CID radical cation, Squalene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 367.3357 / 19 / 41295 / C₂₇H₄₃ / −0.23 / −43.0552 / C₃H₇ / TRUE \| 2 / 341.3201 / 14 / 24906 / C₂₅H₄₁ / −0.18 / −69.0708 / C₅H₉ / TRUE \| 3 / 257.2264 / 15 / 21733 / C₁₉H₂₉ / 0.02 / −153.1645 / C₁₁H₂₁ / TRUE \| 4 / 325.2885 / 21 / 16419 / C₂₄H₃₇ / −0.48 / −85.1024 / C₆H₁₃ / TRUE \| 5 / 395.3665 / 21 / 13360 / C₂₉H₄₇ / −0.73 / −15.0244 / CH₃ / TRUE \| 6 / 105.0694 / 69 / 9586 / C₈H₉ / −0.48 / −305.3215 / C₂₂H₄₁ / TRUE \| 7 / 121.1008 / 31 / 9562 / C₉H₁₃ / −0.38 / −289.2901 / C₂₁H₃₇ / TRUE \| 8 / 175.1476 / 31 / 8687 / C₁₃H₁₉ / −0.53 / −235.2433 / C₁₇H₃₁ / TRUE \| 9 / 328.3116 / 15 / 8647 / C₂₄H₄₀ / −0.85 / −82.0793 / C₆H₁₀ / TRUE \| 10 / 91.0540 / 75 / 8412 / C₇H₇ / −0.23 / −319.3369 / C₂₃H₄₃ / TRUE
APPI-CID radical cation, Carbamazepine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 193.0886 / 26 / 470274 / C₁₄H₁₁N / 0.00 / −43.0060 / CHNO / TRUE \| 2 / 192.0804 / 38 / 135696 / C₁₄H₁₀N / −0.38 / −44.0142 / CH₂NO / TRUE \| 3 / 191.0724 / 53 / 61443 / C₁₄H₉N / −0.55 / −45.0222 / CH₃NO / TRUE \| 4 / 165.0690 / 49 / 50496 / C₁₃H₉ / −0.88 / −71.0256 / C₂H₃N₂O / TRUE \| 5 / 167.0724 / 38 / 43069 / C₁₂H₉N / −0.55 / −69.0222 / C₃H₃NO / TRUE \| 6 / 190.0642 / 75 / 24561 / C₁₄H₈N / −0.93 / −46.0304 / CH₄NO / TRUE \| 7 / 163.0532 / 86 / 21536 / C₁₃H₇ / −1.03 / −73.0414 / C₂H₅N₂O / TRUE \| 8 / 139.0531 / 75 / 15106 / C₁₁H₇ / −1.13 / −97.0415 / C₄H₅N₂O / TRUE \| 9 / 164.0587 / 75 / 14621 / C₁₃H₈ / −3.35 / −72.0359 / C₂H₄N₂O / TRUE \| 10 / 166.0759 / 38 / 11908 / C₁₃H₁₀ / −1.80 / −70.0187 / C₂H₂N₂O / TRUE
APPI-CID radical cation, Sulindac sulfide, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 233.0769 / 51 / 201852 / C₁₇H₁₀F / 0.80 / −107.0158 / C₃H₇O₂S / FALSE \| 2 / 248.0996 / 36 / 85775 / C₁₈H₁₃F / 0.02 / −91.9931 / C₂H₄O₂S / FALSE \| 3 / 295.0951 / 26 / 66114 / C₁₉H₁₆FS / −0.03 / −44.9976 / CHO₂ / FALSE \| 4 / 231.0601 / 100 / 30732 / C₁₇H₈F / −0.35 / −109.0326 / C₃H₉O₂S / FALSE \| 5 / 246.0835 / 70 / 23668 / C₁₈H₁₁F / −0.43 / −94.0092 / C₂H₆O₂S / FALSE \| 6 / 247.0912 / 36 / 23136 / C₁₈H₁₂F / −0.56 / −93.0015 / C₂H₅O₂S / FALSE \| 7 / 280.0707 / 26 / 21955 / C₁₈H₁₃FS / −0.95 / −60.0220 / C₂H₄O₂ / FALSE \| 8 / 244.0675 / 109 / 15728 / C₁₈H₉F / −0.78 / −96.0252 / C₂H₈O₂S / FALSE \| 9 / 213.0693 / 85 / 11886 / C₁₇H₉ / −0.58 / −127.0234 / C₃FH₈O₂S / FALSE \| 10 / 234.0830 / 37 / 10765 / C₁₇H₁₁F / −0.93 / −106.0097 / C₃H₆O₂S / FALSE
APPI-CID radical cation, Arginine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 87.0786 / 16 / 11957 / C₃H₉N₃ / −0.50 / −87.0323 / C₃H₅NO₂ / TRUE \| 2 / 59.0475 / 26 / 1289 / CH₅N₃ / −0.30 / −115.0634 / C₅H₉NO₂ / TRUE \| 3 / 44.0494 / 24 / 851 / C₂H₆N / −0.08 / −130.0615 / C₄H₈N₃O₂ / TRUE \| 4 / 140.0565 / 14 / 459 / C₆H₈N₂O₂ / −1.53 / −34.0544 / H₆N₂ / TRUE \| 5 / 43.0288 / 29 / 371 / CH₃N₂ / −0.27 / −131.0821 / C₅H₁₁N₂O₂ / TRUE \| 6 / 112.0858 / 12 / 188 / C₅H₁₀N₃ / −1.12 / −62.0251 / CH₄NO₂ / TRUE \| 7 / 113.0904 / 11 / 154 / C₅H₁₁N₃ / −4.35 / −61.0205 / CH₃NO₂ / TRUE \| 8 / 139.0486 / 22 / 120 / C₆H₇N₂O₂ / −1.60 / −35.0623 / H₇N₂ / TRUE \| 9 / 70.0644 / 17 / 98 / C₄H₈N / −0.73 / −104.0465 / C₂H₆N₃O₂ / TRUE \| 10 / 87.0307 / 26 / 97 / C₃H₅NO₂ / −0.78 / −87.0802 / C₃H₉N₃ / TRUE
APPI-CID radical cation, Lysine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 128.0945 / 12 / 2652 / C₆H₁₂N₂O / 0.09 / −18.0090 / H₂O / TRUE \| 2 / 71.0607 / 17 / 1997 / C₃H₇N₂ / 0.33 / −75.0428 / C₃H₇O₂ / TRUE \| 3 / 84.0810 / 16 / 1498 / C₅H₁₀N / 0.22 / −62.0225 / CH₄NO₂ / TRUE \| 4 / 100.0998 / 12 / 1435 / C₅H₁₂N₂ / 0.30 / −46.0037 / CH₂O₂ / TRUE \| 5 / 129.0765 / 12 / 1195 / C₆H₁₁NO₂ / −1.93 / −17.0270 / H₃N / TRUE \| 6 / 75.0232 / 41 / 714 / C₂H₅NO₂ / −8.28 / −71.0803 / C₄H₉N / TRUE \| 7 / 82.0654 / 24 / 306 / C₅H₈N / 0.27 / −64.0381 / CH₆NO₂ / TRUE \| 8 / 74.0153 / 48 / 295 / C₂H₄NO₂ / −8.35 / −72.0882 / C₄H₁₀N / TRUE \| 9 / 77.0386 / 36 / 205 / C₂H₇NO₂ / −8.53 / −69.0649 / C₄H₇N / FALSE \| 10 / 83.0714 / 19 / 181 / C₅H₉N / −1.55 / −63.0321 / CH₅NO₂ / TRUE
APPI-CID radical cation, Sulfamoxole, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 203.1050 / 12 / 25874 / C₁₁H₁₃N₃O / −0.31 / −63.9614 / O₂S / TRUE \| 2 / 156.0109 / 19 / 23496 / C₆H₆NO₂S / −0.48 / −111.0555 / C₅H₇N₂O / TRUE \| 3 / 108.0438 / 27 / 10953 / C₆H₆NO / −0.59 / −159.0226 / C₅H₇N₂O₂S / TRUE \| 4 / 92.0491 / 29 / 9194 / C₆H₆N / −0.38 / −175.0173 / C₅H₇N₂O₃S / TRUE \| 5 / 157.0182 / 18 / 4098 / C₆H₇NO₂S / −1.00 / −110.0482 / C₅H₆N₂O / TRUE \| 6 / 202.0960 / 24 / 2102 / C₁₁H₁₂N₃O / −1.49 / −64.9704 / HO₂S / TRUE \| 7 / 65.0383 / 46 / 2093 / C₅H₅ / −0.28 / −202.0281 / C₆H₈N₃O₃S / TRUE \| 8 / 80.0490 / 49 / 1971 / C₅H₆N / −0.48 / −187.0174 / C₆H₇N₂O₃S / TRUE \| 9 / 140.0151 / 29 / 1743 / C₆H₆NOS / −1.36 / −127.0513 / C₅H₇N₂O₂ / TRUE \| 10 / 133.0748 / 30 / 591 / C₅H₁₁NO₃ / 1.46 / −133.9916 / C₆H₂N₂S / TRUE
APPI-CID radical cation, Clonidine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 194.0478 / 26 / 50588 / C₉H₉ClN₃ / −0.15 / −34.9692 / Cl / TRUE \| 2 / 171.9709 / 34 / 18648 / C₇H₄Cl₂N / −0.63 / −57.0461 / C₂H₅N₂ / TRUE \| 3 / 199.9892 / 26 / 13104 / C₈H₆Cl₂N₂ / −1.06 / −29.0278 / CH₃N / TRUE \| 4 / 228.0079 / 29 / 5609 / C₉H₈Cl₂N₃ / −1.08 / −1.0091 / H / TRUE \| 5 / 198.9811 / 37 / 4488 / C₈H₅Cl₂N₂ / −1.33 / −30.0359 / CH₄N / TRUE \| 6 / 153.0203 / 37 / 4004 / C₇H₆ClN₂ / −1.10 / −75.9967 / C₂ClH₃N / TRUE \| 7 / 163.9999 / 48 / 3733 / C₇H₃ClN₃ / −1.10 / −65.0171 / C₂ClH₆ / TRUE \| 8 / 74.0145 / 86 / 3030 / C₆H₂ / −0.60 / −155.0025 / C₃Cl₂H₇N₃ / TRUE \| 9 / 165.0200 / 34 / 2989 / C₈H₆ClN₂ / −1.40 / −63.9970 / CClH₃N / TRUE \| 10 / 158.0702 / 42 / 2831 / C₉H₈N₃ / −1.07 / −70.9468 / Cl₂H / TRUE
APPI-CID radical cation, Caffeine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 193.0706 / 23 / 12481 / C₈H₉N₄O₂ / −1.40 / −1.0089 / H / TRUE \| 2 / 109.0624 / 26 / 9831 / C₅H₇N₃ / −1.05 / −85.0171 / C₃H₃NO₂ / TRUE \| 3 / 55.0414 / 31 / 4943 / C₃H₅N / −0.25 / −139.0381 / C₅H₅N₃O₂ / TRUE \| 4 / 137.0570 / 20 / 3453 / C₆H₇N₃O / −1.36 / −57.0225 / C₂H₃NO / TRUE \| 5 / 165.0754 / 26 / 2578 / C₇H₉N₄O / −1.69 / −29.0041 / CHO / TRUE \| 6 / 82.0515 / 31 / 1273 / C₄H₆N₂ / −1.05 / −112.0280 / C₄H₄N₂O₂ / TRUE \| 7 / 108.0543 / 34 / 792 / C₅H₆N₃ / −1.32 / −86.0252 / C₃H₄NO₂ / TRUE \| 8 / 81.0438 / 37 / 533 / C₄H₅N₂ / −0.92 / −113.0357 / C₄H₅N₂O₂ / TRUE \| 9 / 94.0388 / 31 / 503 / C₄H₄N₃ / −1.17 / −100.0407 / C₄H₆NO₂ / TRUE \| 10 / 149.0804 / 31 / 403 / C₇H₉N₄ / −1.77 / −44.9991 / CHO₂ / TRUE
APPI-CID radical cation, Testosterone, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 273.1835 / 31 / 3734 / C₁₈H₂₅O₂ / −1.41 / −15.0247 / CH₃ / TRUE \| 2 / 270.1963 / 21 / 2911 / C₁₉H₂₆O / −1.52 / −18.0119 / H₂O / TRUE \| 3 / 229.1576 / 26 / 1437 / C₁₆H₂₁O / −1.09 / −59.0506 / C₃H₇O / TRUE \| 4 / 255.1732 / 31 / 1252 / C₁₈H₂₃O / −1.14 / −33.0350 / CH₅O / TRUE \| 5 / 91.0534 / 53 / 995 / C₇H₇ / −0.83 / −197.1548 / C₁₂H₂₁O₂ / TRUE \| 6 / 174.1028 / 31 / 994 / C₁₂H₁₄O / −1.12 / −114.1054 / C₇H₁₄O / TRUE \| 7 / 105.0688 / 48 / 915 / C₈H₉ / −1.08 / −183.1394 / C₁₁H₁₉O₂ / TRUE \| 8 / 124.0872 / 26 / 823 / C₈H₁₂O / −1.07 / −164.1210 / C₁₁H₁₆O / TRUE \| 9 / 131.0845 / 45 / 818 / C₁₀H₁₁ / −1.03 / −157.1237 / C₉H₁₇O₂ / TRUE \| 10 / 147.1155 / 29 / 780 / C₁₁H₁₅ / −1.33 / −141.0927 / C₈H₁₃O₂ / TRUE
APPI-CID radical cation, Prazosin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 233.1042 / 28 / 112388 / C₁₁H₁₃N₄O₂ / 0.90 / −150.0547 / C₈H₈NO₂ / TRUE \| 2 / 245.1040 / 39 / 62476 / C₁₂H₁₃N₄O₂ / 0.70 / −138.0549 / C₇H₈NO₂ / TRUE \| 3 / 246.1113 / 21 / 32049 / C₁₂H₁₄N₄O₂ / 0.17 / −137.0476 / C₇H₇NO₂ / TRUE \| 4 / 229.0724 / 64 / 31750 / C₁₁H₉N₄O₂ / 0.40 / −154.0865 / C₈H₁₂NO₂ / FALSE \| 5 / 382.1504 / 27 / 24418 / C₁₉H₂₀N₅O₄ / −0.58 / −1.0085 / H / TRUE \| 6 / 259.1189 / 31 / 23487 / C₁₃H₁₅N₄O₂ / −0.05 / −124.0400 / C₆H₆NO₂ / TRUE \| 7 / 220.0954 / 21 / 19964 / C₁₀H₁₂N₄O₂ / −0.08 / −163.0635 / C₉H₉NO₂ / TRUE \| 8 / 217.0722 / 63 / 19421 / C₁₀H₉N₄O₂ / 0.20 / −166.0867 / C₉H₁₂NO₂ / TRUE \| 9 / 355.1631 / 18 / 18639 / C₁₈H₂₁N₅O₃ / −0.79 / −27.9958 / CO / FALSE \| 10 / 243.0876 / 63 / 14038 / C₁₂H₁₁N₄O₂ / −0.05 / −140.0713 / C₇H₁₀NO₂ / TRUE
APPI-CID radical cation, Naproxen, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 185.0962 / 25 / 57558 / C₁₃H₁₃O / 0.11 / −44.9977 / CHO₂ / TRUE \| 2 / 170.0719 / 38 / 15172 / C₁₂H₁₀O / −0.72 / −60.0220 / C₂H₄O₂ / TRUE \| 3 / 141.0690 / 60 / 8285 / C₁₁H₉ / −0.88 / −89.0249 / C₃H₅O₃ / TRUE \| 4 / 115.0535 / 79 / 8178 / C₉H₇ / −0.73 / −115.0404 / C₅H₇O₃ / TRUE \| 5 / 153.0689 / 41 / 6328 / C₁₂H₉ / −0.98 / −77.0250 / C₂H₅O₃ / TRUE \| 6 / 154.0768 / 38 / 5265 / C₁₂H₁₀ / −0.90 / −76.0171 / C₂H₄O₃ / TRUE \| 7 / 152.0610 / 56 / 4531 / C₁₂H₈ / −1.05 / −78.0329 / C₂H₆O₃ / TRUE \| 8 / 169.0638 / 43 / 4067 / C₁₂H₉O / −0.99 / −61.0301 / C₂H₅O₂ / TRUE \| 9 / 155.0843 / 36 / 2885 / C₁₂H₁₁ / −1.23 / −75.0096 / C₂H₃O₃ / TRUE \| 10 / 142.0765 / 43 / 2488 / C₁₁H₁₀ / −1.20 / −88.0174 / C₃H₄O₃ / TRUE
APPI-CID radical cation, Quinidine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 136.1118 / 21 / 32751 / C₉H₁₄N / −0.28 / −188.0715 / C₁₁H₁₀NO₂ / TRUE \| 2 / 173.0825 / 21 / 6579 / C₁₁H₁₁NO / −1.02 / −151.1008 / C₉H₁₃NO / TRUE \| 3 / 309.1586 / 21 / 5153 / C₁₉H₂₁N₂O₂ / −1.15 / −15.0247 / CH₃ / TRUE \| 4 / 172.0746 / 40 / 3110 / C₁₁H₁₀NO / −1.09 / −152.1087 / C₉H₁₄NO / TRUE \| 5 / 137.1189 / 18 / 2447 / C₉H₁₅N / −1.00 / −187.0644 / C₁₁H₉NO₂ / TRUE \| 6 / 323.1744 / 21 / 2107 / C₂₀H₂₃N₂O₂ / −1.00 / −1.0089 / H / TRUE \| 7 / 189.0772 / 21 / 1988 / C₁₁H₁₁NO₂ / −1.23 / −135.1061 / C₉H₁₃N / TRUE \| 8 / 307.1791 / 21 / 1757 / C₂₀H₂₃N₂O / −1.39 / −17.0042 / HO / FALSE \| 9 / 105.0688 / 34 / 1231 / C₈H₉ / −1.08 / −219.1145 / C₁₂H₁₅N₂O₂ / FALSE \| 10 / 283.1425 / 24 / 1208 / C₁₇H₁₉N₂O₂ / −1.60 / −41.0408 / C₃H₅ / TRUE
APPI-CID radical cation, 4-Aminobenzoic acid, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 120.0443 / 24 / 32375 / C₇H₆NO / −0.09 / −17.0030 / HO / TRUE \| 2 / 92.0490 / 32 / 7125 / C₆H₆N / −0.48 / −44.9983 / CHO₂ / TRUE \| 3 / 65.0383 / 38 / 3865 / C₅H₅ / −0.28 / −72.0090 / C₂H₂NO₂ / TRUE \| 4 / 39.0227 / 46 / 610 / C₃H₃ / −0.23 / −98.0246 / C₄H₄NO₂ / TRUE \| 5 / 66.0333 / 42 / 105 / C₄H₄N / −0.53 / −71.0140 / C₃H₃O₂ / TRUE \| 6 / 37.0070 / 49 / 86 / C₃H / −0.28 / −100.0403 / C₄H₆NO₂ / TRUE \| 7 / 80.0487 / 36 / 83 / C₅H₆N / −0.78 / −56.9986 / C₂HO₂ / TRUE \| 8 / 38.0149 / 48 / 77 / C₃H₂ / −0.20 / −99.0324 / C₄H₅NO₂ / TRUE \| 9 / 91.0407 / 34 / 52 / C₆H₅N / −0.95 / −46.0066 / CH₂O₂ / TRUE \| 10 / 119.0356 / 24 / 38 / C₇H₅NO / −0.97 / −18.0117 / H₂O / FALSE
APPI-CID radical cation, Minoxidil, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 164.0922 / 33 / 7661 / C₇H₁₀N₅ / −0.87 / −45.0354 / C₂H₅O / TRUE \| 2 / 84.0803 / 31 / 7188 / C₅H₁₀N / −0.48 / −125.0473 / C₄H₅N₄O / TRUE \| 3 / 67.0286 / 36 / 2818 / C₃H₃N₂ / −0.47 / −142.0990 / C₆H₁₂N₃O / TRUE \| 4 / 109.0501 / 31 / 2641 / C₅H₇N₃ / −13.35 / −100.0775 / C₄H₈N₂O / TRUE \| 5 / 122.0701 / 39 / 564 / C₆H₈N₃ / −1.17 / −87.0575 / C₃H₇N₂O / TRUE \| 6 / 150.1014 / 33 / 536 / C₈H₁₂N₃ / −1.17 / −59.0262 / CH₃N₂O / TRUE \| 7 / 147.0653 / 39 / 524 / C₇H₇N₄ / −1.22 / −62.0623 / C₂H₈NO / TRUE \| 8 / 43.0288 / 38 / 382 / CH₃N₂ / −0.27 / −166.0988 / C₈H₁₂N₃O / TRUE \| 9 / 133.0748 / 36 / 326 / C₈H₉N₂ / −1.22 / −76.0528 / CH₆N₃O / TRUE \| 10 / 81.0439 / 40 / 295 / C₃H₃N₃ / 11.75 / −128.0837 / C₆H₁₂N₂O / TRUE
APPI-CID radical cation, Fenhexamid, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 97.1014 / 21 / 42982 / C₇H₁₃ / 0.22 / −203.9620 / C₇Cl₂H₄NO₂ / TRUE \| 2 / 266.0937 / 16 / 22862 / C₁₄H₁₇ClNO₂ / −0.53 / −34.9697 / Cl / TRUE \| 3 / 176.9733 / 19 / 5615 / C₆H₅Cl₂NO / −0.97 / −124.0901 / C₈H₁₂O / TRUE \| 4 / 55.0539 / 31 / 2696 / C₄H₇ / −0.33 / −246.0095 / C₁₀Cl₂H₁₀NO₂ / TRUE \| 5 / 246.0069 / 19 / 1110 / C₁₀H₁₀Cl₂NO₂ / −1.41 / −55.0565 / C₄H₇ / TRUE \| 6 / 169.9990 / 43 / 846 / C₇H₅ClNO₂ / −1.33 / −131.0644 / C₇ClH₁₂ / TRUE \| 7 / 265.0850 / 13 / 769 / C₁₄H₁₆ClNO₂ / −1.41 / −35.9784 / ClH / TRUE \| 8 / 125.0948 / 13 / 453 / C₈H₁₃O / −1.29 / −175.9686 / C₆Cl₂H₄NO / TRUE \| 9 / 78.0330 / 60 / 413 / C₅H₄N / −0.83 / −223.0304 / C₉Cl₂H₁₃O₂ / TRUE \| 10 / 183.0068 / 14 / 384 / C₈H₆ClNO₂ / −1.36 / −118.0566 / C₆ClH₁₁ / FALSE
APPI-CID radical cation, Fludioxonil, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 182.0465 / 29 / 24157 / C₁₁H₆N₂O / −0.96 / −65.9927 / CF₂O / TRUE \| 2 / 127.0408 / 40 / 21920 / C₉H₅N / −0.85 / −120.9984 / C₃F₂HNO₂ / TRUE \| 3 / 153.0432 / 43 / 5518 / C₁₀H₅N₂ / −1.52 / −94.9960 / C₂F₂HO₂ / TRUE \| 4 / 100.0292 / 58 / 2241 / C₃H₄N₂O₂ / 2.47 / −148.0100 / C₉F₂H₂ / TRUE \| 5 / 74.0142 / 81 / 2090 / C₆H₂ / −0.90 / −174.0250 / C₆F₂H₄N₂O₂ / TRUE \| 6 / 154.0386 / 53 / 1172 / C₁₀H₄NO / 9.86 / −94.0006 / C₂F₂H₂NO / TRUE \| 7 / 100.0169 / 92 / 1075 / C₇H₂N / −1.28 / −148.0223 / C₅F₂H₄NO₂ / TRUE \| 8 / 103.0403 / 45 / 836 / C₇H₅N / −1.35 / −144.9989 / C₅F₂HNO₂ / TRUE \| 9 / 99.0214 / 78 / 826 / C₃H₃N₂O₂ / 2.50 / −149.0178 / C₉F₂H₃ / TRUE \| 10 / 128.0353 / 43 / 800 / C₉H₄O / 9.63 / −120.0039 / C₃F₂H₂N₂O / TRUE
APPI-CID radical cation, Azoxystrobin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 344.1030 / 19 / 63446 / C₂₀H₁₄N₃O₃ / 0.03 / −59.0125 / C₂H₃O₂ / TRUE \| 2 / 388.0922 / 19 / 29797 / C₂₁H₁₄N₃O₅ / −0.60 / −15.0233 / CH₃ / TRUE \| 3 / 329.0788 / 43 / 19375 / C₁₉H₁₁N₃O₃ / −0.69 / −74.0367 / C₃H₆O₂ / TRUE \| 4 / 360.0966 / 30 / 9905 / C₂₀H₁₄N₃O₄ / −1.28 / −43.0189 / C₂H₃O / TRUE \| 5 / 345.0733 / 41 / 8197 / C₁₉H₁₁N₃O₄ / −1.11 / −58.0422 / C₃H₆O / TRUE \| 6 / 372.0960 / 30 / 6354 / C₂₁H₁₄N₃O₄ / −1.88 / −31.0195 / CH₃O / TRUE \| 7 / 300.0757 / 43 / 5435 / C₁₈H₁₀N₃O₂ / −1.05 / −103.0398 / C₄H₇O₃ / TRUE \| 8 / 172.0385 / 63 / 5170 / C₁₀H₆NO₂ / −0.80 / −231.0770 / C₁₂H₁₁N₂O₃ / TRUE \| 9 / 229.0601 / 15 / 4339 / C₁₂H₉N₂O₃ / −0.67 / −174.0554 / C₁₀H₈NO₂ / TRUE \| 10 / 191.0695 / 15 / 3867 / C₁₁H₁₁O₃ / −0.77 / −212.0460 / C₁₁H₆N₃O₂ / TRUE
APPI-CID radical cation, Metalaxyl, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 234.1122 / 12 / 57602 / C₁₃H₁₆NO₃ / −0.27 / −45.0340 / C₂H₅O / TRUE \| 2 / 146.0953 / 33 / 34969 / C₁₀H₁₂N / −1.13 / −133.0509 / C₅H₉O₄ / TRUE \| 3 / 174.0902 / 21 / 29862 / C₁₁H₁₂NO / −1.14 / −105.0560 / C₄H₉O₃ / TRUE \| 4 / 148.1108 / 31 / 21998 / C₁₀H₁₄N / −1.28 / −131.0354 / C₅H₇O₄ / TRUE \| 5 / 202.0852 / 18 / 16389 / C₁₂H₁₂NO₂ / −1.06 / −77.0610 / C₃H₉O₂ / TRUE \| 6 / 131.0714 / 51 / 12142 / C₉H₉N / −1.55 / −148.0748 / C₆H₁₂O₄ / TRUE \| 7 / 247.1189 / 13 / 11911 / C₁₄H₁₇NO₃ / −1.39 / −32.0273 / CH₄O / TRUE \| 8 / 130.0637 / 75 / 9840 / C₉H₈N / −1.43 / −149.0825 / C₆H₁₃O₄ / TRUE \| 9 / 149.0944 / 19 / 7869 / C₉H₁₁NO / 10.88 / −130.0518 / C₆H₁₀O₃ / TRUE \| 10 / 207.1237 / 18 / 5422 / C₁₂H₁₇NO₂ / −1.68 / −72.0225 / C₃H₄O₂ / TRUE
APPI-CID radical cation, Dicrotophos, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 127.0144 / 26 / 3423 / C₂H₈O₄P / −1.07 / −110.0610 / C₆H₈NO / TRUE \| 2 / 192.0169 / 17 / 1915 / C₆H₉O₅P / −1.31 / −45.0585 / C₂H₇N / TRUE \| 3 / 111.0667 / 12 / 1016 / C₆H₉NO / −1.17 / −126.0087 / C₂H₇O₄P / TRUE \| 4 / 125.0824 / 12 / 937 / H₁₆NO₄P / 1.25 / −111.9930 / C₈O / TRUE \| 5 / 164.0219 / 21 / 659 / C₅H₉O₄P / −1.40 / −73.0535 / C₃H₇NO / TRUE \| 6 / 109.0039 / 40 / 482 / C₂H₆O₃P / −1.01 / −128.0715 / C₆H₁₀NO₂ / TRUE \| 7 / 193.0247 / 17 / 443 / C₆H₁₀O₅P / −1.34 / −44.0507 / C₂H₆N / TRUE \| 8 / 110.0588 / 26 / 412 / C₆H₈NO / −1.24 / −127.0166 / C₂H₈O₄P / TRUE \| 9 / 194.0561 / 12 / 342 / C₆H₁₃NO₄P / −1.57 / −43.0193 / C₂H₃O / TRUE \| 10 / 82.0403 / 17 / 299 / C₄H₄NO / 11.56 / −155.0351 / C₄H₁₂O₄P / TRUE
APPI-CID radical cation, Pirimicarb, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 166.0980 / 17 / 152969 / C₈H₁₂N₃O / 0.51 / −72.0443 / C₃H₆NO / TRUE \| 2 / 96.0437 / 38 / 5206 / C₃H₄N₄ / 0.65 / −142.0986 / C₈H₁₄O₂ / TRUE \| 3 / 193.0836 / 14 / 3428 / C₉H₁₁N₃O₂ / −0.98 / −45.0587 / C₂H₇N / TRUE \| 4 / 72.0438 / 26 / 1486 / C₃H₆NO / −0.59 / −166.0985 / C₈H₁₂N₃O / TRUE \| 5 / 55.0174 / 41 / 1250 / C₂HNO / 12.13 / −183.1249 / C₉H₁₇N₃O / TRUE \| 6 / 123.0540 / 38 / 1121 / C₆H₇N₂O / −1.29 / −115.0883 / C₅H₁₁N₂O / TRUE \| 7 / 121.0385 / 39 / 752 / C₆H₅N₂O / −1.14 / −117.1038 / C₅H₁₃N₂O / TRUE \| 8 / 165.0884 / 26 / 580 / C₈H₁₁N₃O / −1.26 / −73.0539 / C₃H₇NO / FALSE \| 9 / 53.0380 / 46 / 534 / C₄H₅ / −0.58 / −185.1043 / C₇H₁₃N₄O₂ / TRUE \| 10 / 42.0335 / 46 / 515 / C₂H₄N / −0.33 / −196.1088 / C₉H₁₄N₃O₂ / TRUE
APPI-CID radical cation, Fluometuron, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 174.0525 / 26 / 21363 / C₈H₇F₃N / −0.01 / −58.0298 / C₂H₄NO / FALSE \| 2 / 186.0523 / 26 / 13963 / C₉H₇F₃N / −0.21 / −46.0300 / CH₄NO / FALSE \| 3 / 187.0598 / 14 / 12603 / C₉H₈F₃N / −0.54 / −45.0225 / CH₃NO / TRUE \| 4 / 231.0736 / 17 / 6202 / C₁₀H₁₀F₃N₂O / −0.37 / −1.0087 / H / TRUE \| 5 / 217.0576 / 17 / 5727 / C₉H₈F₃N₂O / −0.72 / −15.0247 / CH₃ / FALSE \| 6 / 188.0677 / 26 / 5581 / C₉H₉F₃N / −0.46 / −44.0146 / CH₂NO / TRUE \| 7 / 215.0546 / 12 / 3390 / C₉H₆F₃N₂O / 11.93 / −17.0277 / CH₅ / FALSE \| 8 / 127.0344 / 39 / 3137 / C₇H₅F₂ / −0.98 / −105.0479 / C₃FH₆N₂O / FALSE \| 9 / 72.0439 / 17 / 2922 / C₃H₆NO / −0.49 / −160.0384 / C₇F₃H₅N / TRUE \| 10 / 146.0591 / 17 / 2190 / C₈H₆N₂O / 11.64 / −86.0232 / C₂F₃H₅ / FALSE
APPI-CID radical cation, Prometryn, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 226.1141 / 17 / 1127 / C₉H₁₆N₅S / 2.01 / −15.0202 / CH₃ / TRUE \| 2 / 199.0870 / 26 / 1036 / C₇H₁₃N₅S / −1.62 / −42.0473 / C₃H₆ / TRUE \| 3 / 184.0677 / 26 / 1027 / C₆H₁₀N₅S / 2.56 / −57.0666 / C₄H₉ / TRUE \| 4 / 166.1096 / 26 / 475 / C₇H₁₂N₅ / 0.88 / −75.0247 / C₃H₇S / TRUE \| 5 / 198.0822 / 26 / 469 / C₇H₁₂N₅S / 1.41 / −43.0521 / C₃H₇ / TRUE \| 6 / 169.0552 / 26 / 241 / C₆H₉N₄S / 0.96 / −72.0791 / C₄H₁₀N / TRUE \| 7 / 83.0605 / 36 / 203 / C₄H₇N₂ / 0.13 / −158.0738 / C₆H₁₂N₃S / TRUE \| 8 / 151.0989 / 29 / 163 / C₇H₁₁N₄ / 1.08 / −90.0354 / C₃H₈NS / TRUE \| 9 / 157.0429 / 27 / 163 / C₄H₇N₅S / 1.23 / −84.0914 / C₆H₁₂ / TRUE \| 10 / 68.0245 / 41 / 162 / C₂H₂N₃ / 0.18 / −173.1098 / C₈H₁₇N₂S / TRUE
APPI-CID radical cation, Ethofumesate, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 207.1014 / 19 / 124073 / C₁₂H₁₅O₃ / −0.17 / −78.9851 / CH₃O₂S / TRUE \| 2 / 161.0588 / 24 / 30935 / C₁₀H₉O₂ / −0.91 / −125.0277 / C₃H₉O₃S / TRUE \| 3 / 179.0696 / 24 / 27976 / C₁₀H₁₁O₃ / −0.67 / −107.0169 / C₃H₇O₂S / TRUE \| 4 / 137.0587 / 32 / 20513 / C₈H₉O₂ / −1.01 / −149.0278 / C₅H₉O₃S / TRUE \| 5 / 133.0636 / 32 / 14269 / C₉H₉O / −1.19 / −153.0229 / C₄H₉O₄S / TRUE \| 6 / 105.0688 / 43 / 11501 / C₈H₉ / −1.08 / −181.0177 / C₅H₉O₅S / TRUE \| 7 / 79.0532 / 51 / 4637 / C₆H₇ / −1.03 / −207.0333 / C₇H₁₁O₅S / TRUE \| 8 / 115.0528 / 46 / 4418 / C₉H₇ / −1.43 / −171.0337 / C₄H₁₁O₅S / TRUE \| 9 / 77.0375 / 60 / 3310 / C₆H₅ / −1.08 / −209.0490 / C₇H₁₃O₅S / TRUE \| 10 / 163.0738 / 23 / 3182 / C₁₀H₁₁O₂ / −1.56 / −123.0127 / C₃H₇O₃S / TRUE
APPI-CID radical cation, Cyromazine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 151.0725 / 21 / 5689 / C₅H₇N₆ / −0.17 / −15.0228 / CH₃ / TRUE \| 2 / 109.0506 / 29 / 2189 / C₃H₃N₅ / 12.30 / −57.0447 / C₃H₇N / TRUE \| 3 / 165.0882 / 26 / 1441 / C₆H₉N₆ / −0.12 / −1.0071 / H / TRUE \| 4 / 139.0848 / 12 / 864 / C₄H₇N₆ / 12.13 / −27.0105 / C₂H₃ / TRUE \| 5 / 138.0771 / 26 / 565 / C₄H₆N₆ / 12.25 / −28.0182 / C₂H₄ / TRUE \| 6 / 111.0534 / 26 / 438 / C₃H₅N₅ / −0.55 / −55.0419 / C₃H₅N / TRUE \| 7 / 123.0659 / 29 / 238 / C₅H₇N₄ / −0.62 / −43.0294 / CH₃N₂ / TRUE \| 8 / 82.0395 / 40 / 233 / C₄H₆N₂ / −13.05 / −84.0558 / C₂H₄N₄ / TRUE \| 9 / 69.0317 / 29 / 201 / C₂H₃N₃ / −0.45 / −97.0636 / C₄H₇N₃ / TRUE \| 10 / 68.0240 / 48 / 170 / C₂H₂N₃ / −0.32 / −98.0713 / C₄H₈N₃ / TRUE
APPI-CID radical cation, Ethiprole, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 366.9425 / 29 / 109798 / C₁₁H₄Cl₂F₃N₄OS / −0.45 / −29.0385 / C₂H₅ / TRUE \| 2 / 367.9501 / 14 / 58748 / C₁₁H₅Cl₂F₃N₄OS / −0.67 / −28.0309 / C₂H₄ / TRUE \| 3 / 212.9472 / 53 / 16696 / C₇H₂Cl₂F₃ / −0.82 / −183.0338 / C₆H₇N₄OS / TRUE \| 4 / 348.0131 / 14 / 10955 / C₁₃H₉Cl₂F₃N₄ / −1.99 / −47.9679 / OS / TRUE \| 5 / 314.9694 / 29 / 10632 / C₁₃H₈Cl₂FNOS / 1.18 / −81.0116 / F₂HN₃ / TRUE \| 6 / 254.9685 / 45 / 9606 / C₃H₇Cl₂F₂N₄OS / 0.48 / −141.0125 / C₁₀FH₂ / TRUE \| 7 / 332.9891 / 29 / 6738 / C₁₂H₆Cl₂F₃N₄ / −2.51 / −62.9919 / CH₃OS / TRUE \| 8 / 143.0092 / 95 / 6257 / C₂H₅F₂N₂OS / 0.68 / −252.9718 / C₁₁Cl₂FH₄N₂ / TRUE \| 9 / 262.9634 / 42 / 5998 / C₁₁H₄Cl₂F₃ / −0.27 / −133.0176 / C₂H₅N₄OS / TRUE \| 10 / 323.9349 / 43 / 5291 / C₁₃H₃Cl₂FN₂OS / 2.73 / −72.0461 / F₂H₆N₂ / TRUE
APPI-CID radical cation, Luteolin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 258.0528 / 33 / 115364 / C₁₄H₁₀O₅ / 0.53 / −27.9946 / CO / TRUE \| 2 / 229.0491 / 46 / 25422 / C₁₃H₉O₄ / −0.44 / −56.9983 / C₂HO₂ / TRUE \| 3 / 153.0175 / 47 / 16753 / C₇H₅O₄ / −0.74 / −133.0299 / C₈H₅O₂ / TRUE \| 4 / 257.0437 / 46 / 12965 / C₁₄H₉O₅ / −0.75 / −29.0037 / CHO / TRUE \| 5 / 203.0329 / 58 / 6316 / C₁₁H₇O₄ / −0.99 / −83.0145 / C₄H₃O₂ / TRUE \| 6 / 285.0377 / 33 / 4382 / C₁₅H₉O₆ / −1.66 / −1.0097 / H / TRUE \| 7 / 155.0503 / 58 / 2257 / C₁₁H₇O / 1.16 / −130.9971 / C₄H₃O₅ / TRUE \| 8 / 124.0142 / 44 / 2212 / C₆H₄O₃ / −1.30 / −162.0332 / C₉H₆O₃ / TRUE \| 9 / 201.0534 / 46 / 1815 / C₁₂H₉O₃ / −1.22 / −84.9940 / C₃HO₃ / TRUE \| 10 / 187.0376 / 50 / 1722 / C₁₁H₇O₃ / −1.37 / −99.0098 / C₄H₃O₃ / TRUE
APPI-CID radical cation, Quercetin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 301.0341 / 36 / 80677 / C₁₅H₉O₇ / −0.18 / −1.0081 / H / TRUE \| 2 / 274.0466 / 33 / 28942 / C₁₄H₁₀O₆ / −0.59 / −27.9956 / CO / TRUE \| 3 / 228.0410 / 36 / 17442 / C₁₃H₈O₄ / −0.71 / −74.0012 / C₂H₂O₃ / TRUE \| 4 / 229.0487 / 41 / 10279 / C₁₃H₉O₄ / −0.84 / −72.9935 / C₂HO₃ / TRUE \| 5 / 137.0247 / 43 / 10138 / C₇H₅O₃ / 1.38 / −165.0175 / C₈H₅O₄ / TRUE \| 6 / 245.0434 / 38 / 10130 / C₁₃H₉O₅ / −1.05 / −56.9988 / C₂HO₂ / TRUE \| 7 / 285.0379 / 34 / 6959 / C₁₅H₉O₆ / −1.46 / −17.0043 / HO / TRUE \| 8 / 200.0457 / 41 / 6837 / C₁₂H₈O₃ / −1.10 / −101.9965 / C₃H₂O₄ / TRUE \| 9 / 257.0435 / 36 / 6800 / C₁₄H₉O₅ / −0.95 / −44.9987 / CHO₂ / TRUE \| 10 / 273.0379 / 36 / 4766 / C₁₄H₉O₆ / −1.46 / −29.0043 / CHO / TRUE
APPI-CID radical cation, Catechin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 139.0397 / 22 / 52754 / C₇H₇O₃ / 0.73 / −151.0396 / C₈H₇O₃ / TRUE \| 2 / 124.0522 / 12 / 34778 / C₇H₈O₂ / 0.32 / −166.0271 / C₈H₆O₄ / TRUE \| 3 / 167.0339 / 19 / 12686 / C₈H₇O₄ / 0.01 / −123.0454 / C₇H₇O₂ / TRUE \| 4 / 123.0438 / 48 / 4721 / C₇H₇O₂ / −0.26 / −167.0355 / C₈H₇O₄ / TRUE \| 5 / 152.0465 / 19 / 4182 / C₈H₈O₃ / −0.30 / −138.0328 / C₇H₆O₃ / TRUE \| 6 / 111.0437 / 48 / 3787 / C₆H₇O₂ / −0.36 / −179.0356 / C₉H₇O₄ / TRUE \| 7 / 78.0461 / 31 / 1739 / C₆H₆ / −0.30 / −212.0332 / C₉H₈O₆ / TRUE \| 8 / 106.0408 / 22 / 1260 / C₇H₆O / −0.52 / −184.0385 / C₈H₈O₅ / TRUE \| 9 / 93.0331 / 49 / 1184 / C₆H₅O / −0.39 / −197.0462 / C₉H₉O₅ / TRUE \| 10 / 65.0383 / 53 / 1142 / C₅H₅ / −0.28 / −225.0410 / C₁₀H₉O₆ / TRUE
APPI-CID radical cation, BenzoaPyrene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 250.0765 / 60 / 45106 / C₂₀H₁₀ / −1.20 / −2.0166 / H₂ / TRUE \| 2 / 248.0605 / 93 / 17920 / C₂₀H₈ / −1.55 / −4.0326 / H₄ / TRUE \| 3 / 224.0602 / 90 / 12111 / C₁₈H₈ / −1.85 / −28.0329 / C₂H₄ / TRUE \| 4 / 251.0835 / 52 / 9593 / C₂₀H₁₁ / −2.03 / −1.0096 / H / TRUE \| 5 / 249.0677 / 82 / 8113 / C₂₀H₉ / −2.18 / −3.0254 / H₃ / TRUE \| 6 / 222.0444 / 112 / 7250 / C₁₈H₆ / −2.00 / −30.0487 / C₂H₆ / TRUE \| 7 / 226.0757 / 55 / 6905 / C₁₈H₁₀ / −2.00 / −26.0174 / C₂H₂ / TRUE \| 8 / 246.0441 / 118 / 5547 / C₂₀H₆ / −2.30 / −6.0490 / H₆ / TRUE \| 9 / 223.0521 / 101 / 4361 / C₁₈H₇ / −2.13 / −29.0410 / C₂H₅ / TRUE \| 10 / 225.0677 / 68 / 4172 / C₁₈H₉ / −2.18 / −27.0254 / C₂H₃ / TRUE
APPI-CID radical cation, Estradiol, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 213.1263 / 29 / 42358 / C₁₅H₁₇O / −1.09 / −59.0506 / C₃H₇O / TRUE \| 2 / 172.0871 / 29 / 30776 / C₁₂H₁₂O / −1.17 / −100.0898 / C₆H₁₂O / TRUE \| 3 / 157.0637 / 43 / 25783 / C₁₁H₉O / −1.09 / −115.1132 / C₇H₁₅O / TRUE \| 4 / 186.1028 / 26 / 23997 / C₁₃H₁₄O / −1.12 / −86.0741 / C₅H₁₀O / TRUE \| 5 / 185.0944 / 29 / 19471 / C₁₃H₁₃O / −1.69 / −87.0825 / C₅H₁₁O / TRUE \| 6 / 115.0531 / 86 / 17119 / C₉H₇ / −1.13 / −157.1238 / C₉H₁₇O₂ / TRUE \| 7 / 145.0634 / 43 / 15824 / C₁₀H₉O / −1.39 / −127.1135 / C₈H₁₅O / TRUE \| 8 / 160.0866 / 29 / 14913 / C₁₁H₁₂O / −1.67 / −112.0903 / C₇H₁₂O / TRUE \| 9 / 146.0710 / 29 / 12921 / C₁₀H₁₀O / −1.62 / −126.1059 / C₈H₁₄O / TRUE \| 10 / 131.0477 / 46 / 11251 / C₉H₇O / −1.44 / −141.1292 / C₉H₁₇O / TRUE
APPI-CID radical cation, Alpha-Tocopherol, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 165.0911 / 38 / 75448 / C₁₀H₁₃O₂ / 0.09 / −265.2889 / C₁₉H₃₇ / TRUE \| 2 / 164.0829 / 35 / 33569 / C₁₀H₁₂O₂ / −0.28 / −266.2971 / C₁₉H₃₈ / TRUE \| 3 / 121.0640 / 75 / 12717 / C₈H₉O / −0.79 / −309.3160 / C₂₁H₄₁O / TRUE \| 4 / 205.1215 / 34 / 12016 / C₁₃H₁₇O₂ / −0.81 / −225.2585 / C₁₆H₃₃ / TRUE \| 5 / 137.0951 / 69 / 7187 / C₉H₁₃O / −0.99 / −293.2849 / C₂₀H₃₇O / TRUE \| 6 / 136.0873 / 44 / 7172 / C₉H₁₂O / −0.97 / −294.2927 / C₂₀H₃₈O / TRUE \| 7 / 91.0535 / 91 / 4328 / C₇H₇ / −0.73 / −339.3265 / C₂₂H₄₃O₂ / TRUE \| 8 / 77.0379 / 110 / 4001 / C₆H₅ / −0.68 / −353.3421 / C₂₃H₄₅O₂ / TRUE \| 9 / 119.0845 / 72 / 3326 / C₉H₁₁ / −1.03 / −311.2955 / C₂₀H₃₉O₂ / TRUE \| 10 / 109.1002 / 72 / 2788 / C₈H₁₃ / −0.98 / −321.2798 / C₂₁H₃₇O₂ / TRUE
APPI-CID radical cation, Indirubin-3-Monoxime, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 260.0816 / 29 / 189556 / C₁₆H₁₀N₃O / −0.24 / −17.0030 / HO / FALSE \| 2 / 247.0859 / 30 / 109906 / C₁₆H₁₁N₂O / −0.69 / −29.9987 / NO / FALSE \| 3 / 205.0754 / 46 / 53472 / C₁₄H₉N₂ / −0.62 / −72.0092 / C₂H₂NO₂ / FALSE \| 4 / 223.0730 / 24 / 37960 / C₁₃H₉N₃O / −1.01 / −54.0116 / C₃H₂O / FALSE \| 5 / 220.0859 / 38 / 37843 / C₁₄H₁₀N₃ / −1.02 / −56.9987 / C₂HO₂ / FALSE \| 6 / 219.0903 / 43 / 36490 / C₁₅H₁₁N₂ / −1.37 / −57.9943 / CNO₂ / FALSE \| 7 / 232.0855 / 33 / 32445 / C₁₅H₁₀N₃ / −1.42 / −44.9991 / CHO₂ / FALSE \| 8 / 218.0827 / 49 / 27608 / C₁₅H₁₀N₂ / −1.15 / −59.0019 / CHNO₂ / FALSE \| 9 / 259.0727 / 32 / 27345 / C₁₆H₉N₃O / −1.31 / −18.0119 / H₂O / FALSE \| 10 / 217.0745 / 43 / 21180 / C₁₅H₉N₂ / −1.52 / −60.0101 / CH₂NO₂ / FALSE
APPI-CID radical cation, Cholecalciferol, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 351.3033 / 27 / 29441 / C₂₆H₃₉ / −1.33 / −33.0347 / CH₅O / TRUE \| 2 / 366.3265 / 19 / 16109 / C₂₇H₄₂ / −1.60 / −18.0115 / H₂O / TRUE \| 3 / 158.1082 / 27 / 14190 / C₁₂H₁₄ / −0.80 / −226.2298 / C₁₅H₃₀O / TRUE \| 4 / 143.0847 / 41 / 11957 / C₁₁H₁₁ / −0.83 / −241.2533 / C₁₆H₃₃O / TRUE \| 5 / 271.2049 / 21 / 11660 / C₁₉H₂₇O / −0.74 / −113.1331 / C₈H₁₇ / TRUE \| 6 / 176.1187 / 15 / 8490 / C₁₂H₁₆O / −0.87 / −208.2193 / C₁₅H₂₈ / TRUE \| 7 / 253.1940 / 27 / 6263 / C₁₉H₂₅ / −1.08 / −131.1440 / C₈H₁₉O / TRUE \| 8 / 118.0766 / 27 / 5411 / C₉H₁₀ / −1.10 / −266.2614 / C₁₈H₃₄O / TRUE \| 9 / 145.0999 / 41 / 5229 / C₁₁H₁₃ / −1.28 / −239.2381 / C₁₆H₃₁O / TRUE \| 10 / 157.1000 / 41 / 4330 / C₁₂H₁₃ / −1.18 / −227.2380 / C₁₅H₃₁O / TRUE
APPI-CID radical cation, 3-Hexylthiophene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 98.0185 / 12 / 146260 / C₅H₆S / 0.03 / −70.0780 / C₅H₁₀ / TRUE \| 2 / 111.0261 / 26 / 67152 / C₆H₇S / −0.20 / −57.0704 / C₄H₉ / TRUE \| 3 / 97.0105 / 26 / 50884 / C₅H₅S / −0.15 / −71.0860 / C₅H₁₁ / TRUE \| 4 / 126.0489 / 12 / 12199 / C₇H₁₀S / −0.87 / −42.0476 / C₃H₆ / TRUE \| 5 / 112.0332 / 12 / 8619 / C₆H₈S / −0.92 / −56.0633 / C₄H₈ / TRUE \| 6 / 77.0379 / 31 / 6264 / C₆H₅ / −0.68 / −91.0586 / C₄H₁₁S / TRUE \| 7 / 67.0538 / 31 / 5618 / C₅H₇ / −0.43 / −101.0427 / C₅H₉S / TRUE \| 8 / 139.0561 / 12 / 4266 / C₈H₁₁S / −1.50 / −29.0404 / C₂H₅ / TRUE \| 9 / 125.0408 / 16 / 3424 / C₇H₉S / −1.15 / −43.0557 / C₃H₇ / TRUE \| 10 / 44.9792 / 41 / 2074 / CHS / −0.15 / −123.1173 / C₉H₁₅ / TRUE
APPI-CID radical cation, Alpha-Hexylcinnamaldehyde, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 129.0696 / 19 / 35631 / C₁₀H₉ / −0.28 / −87.0812 / C₅H₁₁O / TRUE \| 2 / 131.0489 / 24 / 22543 / C₉H₇O / −0.24 / −85.1019 / C₆H₁₃ / TRUE \| 3 / 215.1421 / 24 / 9891 / C₁₅H₁₉O / −0.94 / −1.0087 / H / TRUE \| 4 / 145.0639 / 33 / 8414 / C₁₀H₉O / −0.89 / −71.0869 / C₅H₁₁ / TRUE \| 5 / 115.0535 / 58 / 7508 / C₉H₇ / −0.73 / −101.0973 / C₆H₁₃O / TRUE \| 6 / 128.0613 / 51 / 7357 / C₁₀H₈ / −0.75 / −88.0895 / C₅H₁₂O / TRUE \| 7 / 141.0689 / 24 / 7121 / C₁₁H₉ / −0.98 / −75.0819 / C₄H₁₁O / TRUE \| 8 / 91.0534 / 38 / 3978 / C₇H₇ / −0.83 / −125.0974 / C₈H₁₃O / TRUE \| 9 / 117.0689 / 38 / 3932 / C₉H₉ / −0.98 / −99.0819 / C₆H₁₁O / TRUE \| 10 / 158.0715 / 13 / 3441 / C₁₁H₁₀O / −1.12 / −58.0793 / C₄H₁₀ / TRUE
APPI-CID radical cation, Alpha-Cyano-4-hydroxycinnamic acid, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 188.0343 / 22 / 1182 / C₁₀H₆NO₃ / 0.08 / −1.0079 / H / TRUE \| 2 / 143.0365 / 29 / 673 / C₉H₅NO / −0.07 / −46.0057 / CH₂O₂ / TRUE \| 3 / 89.0384 / 46 / 420 / C₇H₅ / −0.18 / −100.0038 / C₃H₂NO₃ / TRUE \| 4 / 118.0409 / 32 / 417 / C₈H₆O / −0.42 / −71.0013 / C₂HNO₂ / TRUE \| 5 / 172.0392 / 23 / 406 / C₁₀H₆NO₂ / −0.10 / −17.0030 / HO / TRUE \| 6 / 144.0441 / 31 / 364 / C₉H₆NO / −0.29 / −44.9981 / CHO₂ / TRUE \| 7 / 123.0439 / 23 / 314 / C₇H₇O₂ / −0.16 / −65.9983 / C₃NO / TRUE \| 8 / 145.0517 / 21 / 261 / C₉H₇NO / −0.52 / −43.9905 / CO₂ / TRUE \| 9 / 116.0492 / 34 / 245 / C₈H₆N / −0.28 / −72.9930 / C₂HO₃ / TRUE \| 10 / 162.0308 / 22 / 202 / C₉H₆O₃ / −0.35 / −27.0114 / CHN / TRUE
APPI-CID radical cation, Maprotiline, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 59.0730 / 21 / 8371 / C₃H₉N / 0.05 / −218.1097 / C₁₇H₁₄ / TRUE \| 2 / 202.0765 / 70 / 5605 / C₁₆H₁₀ / −1.20 / −75.1062 / C₄H₁₃N / TRUE \| 3 / 203.0843 / 46 / 3455 / C₁₆H₁₁ / −1.23 / −74.0984 / C₄H₁₂N / TRUE \| 4 / 178.0762 / 46 / 3454 / C₁₄H₁₀ / −1.50 / −99.1065 / C₆H₁₃N / TRUE \| 5 / 218.1075 / 22 / 3449 / C₁₇H₁₄ / −1.50 / −59.0752 / C₃H₉N / TRUE \| 6 / 200.0606 / 107 / 3343 / C₁₆H₈ / −1.45 / −77.1221 / C₄H₁₅N / TRUE \| 7 / 217.0998 / 46 / 2399 / C₁₇H₁₃ / −1.38 / −60.0829 / C₃H₁₀N / TRUE \| 8 / 215.0840 / 80 / 2069 / C₁₇H₁₁ / −1.53 / −62.0987 / C₃H₁₂N / TRUE \| 9 / 201.0683 / 96 / 1764 / C₁₆H₉ / −1.58 / −76.1144 / C₄H₁₄N / TRUE \| 10 / 213.0685 / 115 / 1656 / C₁₇H₉ / −1.38 / −64.1142 / C₃H₁₄N / TRUE
APPI-CID radical cation, 6-Mercaptopurine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 125.0032 / 26 / 6828 / C₄H₃N₃S / −1.02 / −27.0116 / CHN / TRUE \| 2 / 119.0344 / 27 / 6815 / C₅H₃N₄ / −0.82 / −32.9804 / HS / TRUE \| 3 / 97.9925 / 29 / 2697 / C₃H₂N₂S / −0.82 / −54.0223 / C₂H₂N₂ / TRUE \| 4 / 151.0059 / 27 / 2262 / C₅H₃N₄S / −1.39 / −1.0089 / H / TRUE \| 5 / 70.9819 / 33 / 1689 / C₂HNS / −0.52 / −81.0329 / C₃H₃N₃ / TRUE \| 6 / 108.0420 / 26 / 1190 / C₄H₄N₄ / −1.05 / −43.9728 / CS / TRUE \| 7 / 93.0313 / 26 / 1080 / C₄H₃N₃ / −0.85 / −58.9835 / CHNS / TRUE \| 8 / 92.0234 / 38 / 1052 / C₄H₂N₃ / −0.92 / −59.9914 / CH₂NS / TRUE \| 9 / 65.0129 / 49 / 461 / C₃HN₂ / −0.52 / −87.0019 / C₂H₃N₂S / TRUE \| 10 / 81.0313 / 33 / 341 / C₃H₃N₃ / −0.85 / −70.9835 / C₂HNS / TRUE
APPI-CID radical cation, Beta-Carotene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 444.3743 / 24 / 16533 / C₃₃H₄₈ / −0.75 / −92.0634 / C₇H₈ / TRUE \| 2 / 119.0852 / 38 / 1215 / C₉H₁₁ / −0.33 / −417.3525 / C₃₁H₄₅ / TRUE \| 3 / 521.4126 / 34 / 1157 / C₃₉H₅₃ / −1.58 / −15.0251 / CH₃ / FALSE \| 4 / 399.3035 / 22 / 1131 / C₃₀H₃₉ / −1.13 / −137.1342 / C₁₀H₁₇ / TRUE \| 5 / 177.1635 / 34 / 1092 / C₁₃H₂₁ / −0.28 / −359.2742 / C₂₇H₃₅ / TRUE \| 6 / 171.1164 / 38 / 950 / C₁₃H₁₅ / −0.43 / −365.3213 / C₂₇H₄₁ / TRUE \| 7 / 209.1320 / 38 / 918 / C₁₆H₁₇ / −0.48 / −327.3057 / C₂₄H₃₉ / TRUE \| 8 / 267.2103 / 34 / 845 / C₂₀H₂₇ / −0.43 / −269.2274 / C₂₀H₂₉ / TRUE \| 9 / 105.0695 / 86 / 836 / C₈H₉ / −0.38 / −431.3682 / C₃₂H₄₇ / TRUE \| 10 / 429.3502 / 34 / 806 / C₃₂H₄₅ / −1.38 / −107.0875 / C₈H₁₁ / FALSE

Protonated-precursor collision-energy profiles
ESI-CID protonated precursor, Reserpine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 397.2109 / 40 / 4346 / C₂₃H₂₉N₂O₄ / −1.28 / −212.0693 / C₁₀H₁₂O₅ / TRUE \| 2 / 195.0647 / 43 / 3082 / C₁₀H₁₁O₄ / −0.49 / −414.2155 / C₂₃H₃₀N₂O₅ / TRUE \| 3 / 448.1948 / 43 / 1638 / C₂₃H₃₀NO₈ / −1.79 / −161.0854 / C₁₀H₁₁NO / TRUE \| 4 / 174.0906 / 47 / 1529 / C₁₁H₁₂NO / −0.74 / −435.1896 / C₂₂H₂₉NO₈ / TRUE \| 5 / 365.1846 / 43 / 778 / C₂₂H₂₅N₂O₃ / −1.37 / −244.0956 / C₁₁H₁₆O₆ / TRUE \| 6 / 236.1273 / 43 / 534 / C₁₃H₁₈NO₃ / −0.82 / −373.1529 / C₂₀H₂₃NO₆ / TRUE \| 7 / 131.0722 / 110 / 524 / C₆H₁₁O₃ / 1.93 / −478.2080 / C₂₇H₃₀N₂O₆ / TRUE \| 8 / 130.0645 / 117 / 474 / C₉H₈N / −0.63 / −479.2157 / C₂₄H₃₃NO₉ / TRUE \| 9 / 577.2519 / 38 / 464 / C₃₂H₃₇N₂O₈ / −2.54 / −32.0283 / CH₄O / TRUE \| 10 / 436.1945 / 40 / 334 / C₂₂H₃₀NO₈ / −2.09 / −173.0857 / C₁₁H₁₁NO / TRUE
ESI-CID protonated precursor, Squalene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 231.2099 / 27 / 6414 / C₁₇H₂₇ / −0.83 / −180.1889 / C₁₃H₂₄ / TRUE \| 2 / 149.1315 / 31 / 5599 / C₁₁H₁₇ / −0.98 / −262.2673 / C₁₉H₃₄ / TRUE \| 3 / 329.3191 / 21 / 5467 / C₂₄H₄₁ / −1.18 / −82.0797 / C₆H₁₀ / TRUE \| 4 / 109.1003 / 31 / 5356 / C₈H₁₃ / −0.88 / −302.2985 / C₂₂H₃₈ / TRUE \| 5 / 95.0848 / 31 / 5205 / C₇H₁₁ / −0.73 / −316.3140 / C₂₃H₄₀ / TRUE \| 6 / 137.1316 / 15 / 4532 / C₁₀H₁₇ / −0.88 / −274.2672 / C₂₀H₃₄ / TRUE \| 7 / 81.0691 / 31 / 4014 / C₆H₉ / −0.78 / −330.3297 / C₂₄H₄₂ / TRUE \| 8 / 123.1158 / 29 / 3973 / C₉H₁₅ / −1.03 / −288.2830 / C₂₁H₃₆ / TRUE \| 9 / 217.1942 / 27 / 3799 / C₁₆H₂₅ / −0.88 / −194.2046 / C₁₄H₂₆ / TRUE \| 10 / 135.1157 / 31 / 3744 / C₁₀H₁₅ / −1.13 / −276.2831 / C₂₀H₃₆ / TRUE
ESI-CID protonated precursor, Carbamazepine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 194.0965 / 28 / 15997 / C₁₄H₁₂N / 0.07 / −43.0060 / CHNO / TRUE \| 2 / 193.0879 / 43 / 3726 / C₁₄H₁₁N / −0.70 / −44.0146 / CH₂NO / TRUE \| 3 / 192.0801 / 31 / 3571 / C₁₄H₁₀N / −0.68 / −45.0224 / CH₃NO / TRUE \| 4 / 179.0718 / 46 / 1752 / C₁₄H₁₁ / −13.73 / −58.0307 / CH₂N₂O / TRUE \| 5 / 191.0722 / 64 / 1386 / C₁₄H₉N / −0.75 / −46.0303 / CH₄NO / TRUE \| 6 / 165.0690 / 56 / 1145 / C₁₃H₉ / −0.88 / −72.0335 / C₂H₄N₂O / TRUE \| 7 / 190.0644 / 75 / 711 / C₁₄H₈N / −0.73 / −47.0381 / CH₅NO / TRUE \| 8 / 178.0645 / 59 / 681 / C₁₃H₈N / −0.63 / −59.0380 / C₂H₅NO / TRUE \| 9 / 163.0533 / 91 / 607 / C₁₃H₇ / −0.93 / −74.0492 / C₂H₆N₂O / TRUE \| 10 / 167.0724 / 56 / 544 / C₁₂H₉N / −0.55 / −70.0301 / C₃H₄NO / TRUE
ESI-CID protonated precursor, Sulindac sulfide, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 281.0799 / 21 / 429 / C₁₈H₁₄FS / 0.42 / −60.0209 / C₂H₄O₂ / FALSE \| 2 / 233.0764 / 59 / 426 / C₁₇H₁₀F / 0.30 / −108.0244 / C₃H₈O₂S / FALSE \| 3 / 234.0840 / 37 / 291 / C₁₇H₁₁F / 0.07 / −107.0168 / C₃H₇O₂S / FALSE \| 4 / 248.0996 / 27 / 158 / C₁₈H₁₃F / 0.02 / −93.0012 / C₂H₅O₂S / FALSE \| 5 / 295.0954 / 20 / 119 / C₁₉H₁₆FS / 0.27 / −46.0054 / CH₂O₂ / FALSE \| 6 / 294.1052 / 25 / 114 / C₁₉H₁₅FO₂ / 0.14 / −46.9956 / CH₃S / FALSE \| 7 / 231.0605 / 104 / 74 / C₁₇H₈F / 0.05 / −110.0403 / C₃H₁₀O₂S / FALSE \| 8 / 323.0903 / 13 / 74 / C₂₀H₁₆FOS / 0.26 / −18.0105 / H₂O / FALSE \| 9 / 247.0915 / 55 / 42 / C₁₈H₁₂F / −0.26 / −94.0093 / C₂H₆O₂S / FALSE \| 10 / 137.0415 / 26 / 40 / C₈H₉S / −0.45 / −204.0593 / C₁₂FH₉O₂ / FALSE
ESI-CID protonated precursor, Arginine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 70.0645 / 27 / 2591 / C₄H₈N / −0.63 / −105.0540 / C₂H₇N₃O₂ / TRUE \| 2 / 116.0693 / 20 / 1373 / C₅H₁₀NO₂ / −1.30 / −59.0492 / CH₅N₃ / FALSE \| 3 / 158.0909 / 17 / 808 / C₆H₁₂N₃O₂ / −1.50 / −17.0276 / H₃N / FALSE \| 4 / 130.0961 / 21 / 793 / C₅H₁₂N₃O / −1.39 / −45.0224 / CH₃NO / FALSE \| 5 / 60.0551 / 20 / 444 / CH₆N₃ / −0.52 / −115.0634 / C₅H₉NO₂ / TRUE \| 6 / 112.0857 / 21 / 241 / C₅H₁₀N₃ / −1.22 / −63.0328 / CH₅NO₂ / TRUE \| 7 / 157.1068 / 14 / 190 / C₆H₁₃N₄O / −1.59 / −18.0117 / H₂O / TRUE \| 8 / 72.0800 / 21 / 103 / C₄H₁₀N / −0.78 / −103.0385 / C₂H₅N₃O₂ / TRUE \| 9 / 71.0484 / 29 / 85 / C₂H₅N₃ / 0.60 / −104.0701 / C₄H₁₀NO₂ / TRUE \| 10 / 114.1012 / 18 / 58 / C₅H₁₂N₃ / −1.37 / −61.0173 / CH₃NO₂ / TRUE
ESI-CID protonated precursor, Lysine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 130.0860 / 12 / 2555 / C₆H₁₂NO₂ / −0.26 / −17.0268 / H₃N / TRUE \| 2 / 84.0806 / 21 / 2039 / C₅H₁₀N / −0.18 / −63.0322 / CH₅NO₂ / TRUE \| 3 / 129.1019 / 11 / 146 / C₆H₁₃N₂O / −0.34 / −18.0109 / H₂O / TRUE \| 4 / 56.0494 / 31 / 64 / C₃H₆N / −0.08 / −91.0634 / C₃H₉NO₂ / TRUE \| 5 / 67.0541 / 26 / 32 / C₅H₇ / −0.13 / −80.0587 / CH₈N₂O₂ / TRUE \| 6 / 101.1068 / 12 / 27 / C₅H₁₃N₂ / −0.52 / −46.0060 / CH₂O₂ / TRUE \| 7 / 85.0645 / 21 / 15 / C₅H₉O / −0.29 / −62.0483 / CH₆N₂O / TRUE \| 8 / 101.0594 / 11 / 15 / C₅H₉O₂ / −0.31 / −46.0534 / CH₆N₂ / TRUE \| 9 / 102.0909 / 17 / 15 / C₅H₁₂NO / −0.44 / −45.0219 / CH₃NO / FALSE \| 10 / 112.0752 / 22 / 15 / C₆H₁₀NO / −0.49 / −35.0376 / H₅NO / FALSE
ESI-CID protonated precursor, Sulfamoxole, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 156.0106 / 21 / 8186 / C₆H₆NO₂S / −0.78 / −112.0641 / C₅H₈N₂O / TRUE \| 2 / 108.0436 / 29 / 3547 / C₆H₆NO / −0.79 / −160.0311 / C₅H₈N₂O₂S / TRUE \| 3 / 92.0488 / 31 / 3099 / C₆H₆N / −0.68 / −176.0259 / C₅H₈N₂O₃S / TRUE \| 4 / 113.0703 / 26 / 2808 / C₅H₉N₂O / −0.64 / −155.0044 / C₆H₅NO₂S / FALSE \| 5 / 140.0154 / 21 / 1064 / C₆H₆NOS / −1.06 / −128.0593 / C₅H₈N₂O₂ / TRUE \| 6 / 112.0621 / 29 / 621 / C₅H₈N₂O / −1.01 / −156.0126 / C₆H₆NO₂S / TRUE \| 7 / 65.0382 / 46 / 517 / C₅H₅ / −0.38 / −203.0365 / C₆H₉N₃O₃S / TRUE \| 8 / 80.0488 / 47 / 506 / C₅H₆N / −0.68 / −188.0259 / C₆H₈N₂O₃S / TRUE \| 9 / 70.0645 / 45 / 251 / C₄H₈N / −0.63 / −198.0102 / C₇H₆N₂O₃S / TRUE \| 10 / 111.0542 / 22 / 188 / C₅H₇N₂O / −1.09 / −157.0205 / C₆H₇NO₂S / TRUE
ESI-CID protonated precursor, Clonidine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 44.0496 / 37 / 2576 / C₂H₆N / 0.12 / −185.9749 / C₇Cl₂H₄N₂ / TRUE \| 2 / 212.9966 / 35 / 2483 / C₉H₇Cl₂N₂ / −1.48 / −17.0279 / H₃N / FALSE \| 3 / 186.9809 / 38 / 971 / C₇H₅Cl₂N₂ / −1.53 / −43.0436 / C₂H₅N / TRUE \| 4 / 159.9701 / 43 / 882 / C₆H₄Cl₂N / −1.43 / −70.0544 / C₃H₆N₂ / TRUE \| 5 / 171.9701 / 39 / 765 / C₇H₄Cl₂N / −1.43 / −58.0544 / C₂H₆N₂ / TRUE \| 6 / 132.9594 / 56 / 595 / C₅H₃Cl₂ / −1.23 / −97.0651 / C₄H₇N₃ / TRUE \| 7 / 172.9653 / 45 / 539 / C₇H₅Cl₂N / −14.06 / −57.0592 / C₂H₅N₂ / TRUE \| 8 / 194.0465 / 38 / 530 / C₉H₉ClN₃ / −1.45 / −35.9780 / ClH / TRUE \| 9 / 123.9938 / 55 / 517 / C₆H₃ClN / −1.05 / −106.0307 / C₃ClH₇N₂ / TRUE \| 10 / 74.0145 / 79 / 492 / C₆H₂ / −0.60 / −156.0100 / C₃Cl₂H₈N₃ / TRUE
ESI-CID protonated precursor, Caffeine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 138.0661 / 26 / 5194 / C₆H₈N₃O / −0.09 / −57.0218 / C₂H₃NO / TRUE \| 2 / 110.0708 / 31 / 1130 / C₅H₈N₃ / −0.47 / −85.0171 / C₃H₃NO₂ / TRUE \| 3 / 83.0600 / 35 / 368 / C₄H₇N₂ / −0.37 / −112.0279 / C₄H₄N₂O₂ / TRUE \| 4 / 42.0339 / 37 / 324 / C₂H₄N / 0.07 / −153.0540 / C₆H₇N₃O₂ / TRUE \| 5 / 123.0422 / 38 / 311 / C₅H₅N₃O / −0.51 / −72.0457 / C₃H₆NO / TRUE \| 6 / 69.0445 / 31 / 244 / C₃H₅N₂ / −0.22 / −126.0434 / C₅H₆N₂O₂ / TRUE \| 7 / 109.0390 / 34 / 149 / C₅H₅N₂O / −0.64 / −86.0489 / C₃H₆N₂O / TRUE \| 8 / 111.0547 / 32 / 71 / C₅H₇N₂O / −0.59 / −84.0332 / C₃H₄N₂O / TRUE \| 9 / 56.0495 / 36 / 60 / C₂H₄N₂ / 12.60 / −139.0384 / C₆H₇N₂O₂ / TRUE \| 10 / 81.0443 / 37 / 57 / C₄H₅N₂ / −0.42 / −114.0436 / C₄H₆N₂O₂ / TRUE
ESI-CID protonated precursor, Testosterone, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 97.0644 / 30 / 34024 / C₆H₉O / −0.39 / −192.1520 / C₁₃H₂₀O / TRUE \| 2 / 109.0644 / 32 / 32496 / C₇H₉O / −0.39 / −180.1520 / C₁₂H₂₀O / TRUE \| 3 / 271.2040 / 24 / 9440 / C₁₉H₂₇O / −1.64 / −18.0124 / H₂O / TRUE \| 4 / 253.1938 / 24 / 7741 / C₁₉H₂₅ / −1.28 / −36.0226 / H₄O₂ / TRUE \| 5 / 123.0789 / 33 / 3208 / C₈H₁₁O / −1.54 / −166.1375 / C₁₁H₁₈O / TRUE \| 6 / 79.0533 / 47 / 2954 / C₆H₇ / −0.93 / −210.1631 / C₁₃H₂₂O₂ / TRUE \| 7 / 81.0688 / 41 / 2532 / C₆H₉ / −1.08 / −208.1476 / C₁₃H₂₀O₂ / TRUE \| 8 / 91.0531 / 49 / 1758 / C₇H₇ / −1.13 / −198.1633 / C₁₂H₂₂O₂ / TRUE \| 9 / 105.0686 / 43 / 1738 / C₈H₉ / −1.28 / −184.1478 / C₁₁H₂₀O₂ / TRUE \| 10 / 213.1621 / 31 / 1734 / C₁₆H₂₁ / −1.68 / −76.0543 / C₃H₈O₂ / TRUE
ESI-CID protonated precursor, Prazosin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 247.1193 / 40 / 22566 / C₁₂H₁₅N₄O₂ / 0.35 / −137.0481 / C₇H₇NO₂ / TRUE \| 2 / 231.0878 / 53 / 8174 / C₁₁H₁₁N₄O₂ / 0.15 / −153.0796 / C₈H₁₁NO₂ / TRUE \| 3 / 95.0126 / 50 / 7230 / C₅H₃O₂ / −0.16 / −289.1548 / C₁₄H₁₉N₅O₂ / TRUE \| 4 / 366.1553 / 38 / 5872 / C₁₉H₂₀N₅O₃ / −0.77 / −18.0121 / H₂O / FALSE \| 5 / 368.1346 / 43 / 4986 / C₁₈H₁₈N₅O₄ / −0.73 / −16.0328 / CH₄ / FALSE \| 6 / 138.0545 / 41 / 4954 / C₇H₈NO₂ / −0.45 / −246.1129 / C₁₂H₁₄N₄O₂ / FALSE \| 7 / 232.0951 / 43 / 3048 / C₁₁H₁₂N₄O₂ / −0.38 / −152.0723 / C₈H₁₀NO₂ / FALSE \| 8 / 164.0702 / 43 / 2467 / C₉H₁₀NO₂ / −0.40 / −220.0972 / C₁₀H₁₂N₄O₂ / FALSE \| 9 / 350.1238 / 50 / 2406 / C₁₈H₁₆N₅O₃ / −0.97 / −34.0436 / CH₆O / FALSE \| 10 / 369.1421 / 37 / 1956 / C₁₈H₁₉N₅O₄ / −1.06 / −15.0253 / CH₃ / FALSE
ESI-CID protonated precursor, Naproxen, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 185.0958 / 18 / 5264 / C₁₃H₁₃O / −0.29 / −46.0057 / CH₂O₂ / TRUE \| 2 / 170.0719 / 35 / 1388 / C₁₂H₁₀O / −0.72 / −61.0296 / C₂H₅O₂ / TRUE \| 3 / 115.0536 / 70 / 730 / C₉H₇ / −0.63 / −116.0479 / C₅H₈O₃ / TRUE \| 4 / 141.0690 / 55 / 707 / C₁₁H₉ / −0.88 / −90.0325 / C₃H₆O₃ / TRUE \| 5 / 153.0690 / 38 / 610 / C₁₂H₉ / −0.88 / −78.0325 / C₂H₆O₃ / TRUE \| 6 / 154.0769 / 37 / 498 / C₁₂H₁₀ / −0.80 / −77.0246 / C₂H₅O₃ / TRUE \| 7 / 169.0640 / 43 / 421 / C₁₂H₉O / −0.79 / −62.0375 / C₂H₆O₂ / TRUE \| 8 / 152.0611 / 47 / 410 / C₁₂H₈ / −0.95 / −79.0404 / C₂H₇O₃ / TRUE \| 9 / 155.0846 / 35 / 282 / C₁₂H₁₁ / −0.93 / −76.0169 / C₂H₄O₃ / TRUE \| 10 / 142.0768 / 42 / 257 / C₁₁H₁₀ / −0.90 / −89.0247 / C₃H₅O₃ / TRUE
ESI-CID protonated precursor, Quinidine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 307.1793 / 34 / 12051 / C₂₀H₂₃N₂O / −1.19 / −18.0119 / H₂O / FALSE \| 2 / 253.1322 / 34 / 3612 / C₁₆H₁₇N₂O / −1.34 / −72.0590 / C₄H₈O / FALSE \| 3 / 184.0744 / 35 / 3404 / C₁₂H₁₀NO / −1.29 / −141.1168 / C₈H₁₅NO / TRUE \| 4 / 172.0744 / 47 / 3208 / C₁₁H₁₀NO / −1.29 / −153.1168 / C₉H₁₅NO / TRUE \| 5 / 160.0745 / 37 / 2498 / C₁₀H₁₀NO / −1.19 / −165.1167 / C₁₀H₁₅NO / TRUE \| 6 / 186.0899 / 38 / 1982 / C₁₂H₁₂NO / −1.44 / −139.1013 / C₈H₁₃NO / TRUE \| 7 / 198.0899 / 38 / 1872 / C₁₃H₁₂NO / −1.44 / −127.1013 / C₇H₁₃NO / TRUE \| 8 / 279.1476 / 34 / 1870 / C₁₈H₁₉N₂O / −1.59 / −46.0436 / C₂H₆O / FALSE \| 9 / 81.0691 / 40 / 1792 / C₆H₉ / −0.78 / −244.1221 / C₁₄H₁₆N₂O₂ / TRUE \| 10 / 264.1366 / 34 / 1643 / C₁₈H₁₈NO / −1.69 / −61.0546 / C₂H₇NO / FALSE
ESI-CID protonated precursor, 4-Aminobenzoic acid, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 120.0435 / 21 / 3553 / C₇H₆NO / −0.89 / −18.0109 / H₂O / TRUE \| 2 / 94.0644 / 18 / 2317 / C₆H₈N / −0.73 / −43.9900 / CO₂ / FALSE \| 3 / 92.0487 / 27 / 1133 / C₆H₆N / −0.78 / −46.0057 / CH₂O₂ / TRUE \| 4 / 77.0379 / 24 / 971 / C₆H₅ / −0.68 / −61.0165 / CH₃NO₂ / FALSE \| 5 / 65.0381 / 36 / 591 / C₅H₅ / −0.48 / −73.0163 / C₂H₃NO₂ / TRUE \| 6 / 93.0564 / 27 / 269 / C₆H₇N / −0.90 / −44.9980 / CHO₂ / TRUE \| 7 / 105.0438 / 24 / 181 / C₇H₅O / 10.31 / −33.0106 / H₃NO / FALSE \| 8 / 39.0228 / 47 / 111 / C₃H₃ / −0.13 / −99.0316 / C₄H₅NO₂ / TRUE \| 9 / 51.0226 / 38 / 83 / C₄H₃ / −0.33 / −87.0318 / C₃H₅NO₂ / TRUE \| 10 / 95.0482 / 26 / 62 / C₆H₇O / −0.94 / −43.0062 / CHNO / FALSE
ESI-CID protonated precursor, Minoxidil, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 193.1307 / 21 / 28545 / C₉H₁₅N₅ / −1.50 / −17.0039 / HO / TRUE \| 2 / 164.0918 / 32 / 26360 / C₈H₁₂N₄ / −13.85 / −46.0428 / CH₄NO / TRUE \| 3 / 110.0574 / 32 / 7746 / C₅H₈N₃ / −13.87 / −100.0772 / C₄H₈N₂O / TRUE \| 4 / 137.0806 / 27 / 6759 / C₆H₉N₄ / −1.57 / −73.0540 / C₃H₇NO / TRUE \| 5 / 84.0797 / 31 / 4509 / C₅H₁₀N / −1.08 / −126.0549 / C₄H₆N₄O / TRUE \| 6 / 151.0836 / 27 / 1993 / C₇H₁₁N₄ / −14.22 / −59.0510 / C₂H₅NO / TRUE \| 7 / 178.1067 / 31 / 1695 / C₉H₁₄N₄ / −14.60 / −32.0279 / H₂NO / TRUE \| 8 / 147.0645 / 40 / 1628 / C₇H₇N₄ / −2.02 / −63.0701 / C₂H₉NO / TRUE \| 9 / 125.0677 / 27 / 1619 / C₅H₉N₄ / −14.47 / −85.0669 / C₄H₇NO / TRUE \| 10 / 122.0695 / 41 / 1520 / C₆H₈N₃ / −1.77 / −88.0651 / C₃H₈N₂O / TRUE
ESI-CID protonated precursor, Fenhexamid, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 97.1010 / 32 / 1250 / C₇H₁₃ / −0.18 / −204.9701 / C₇Cl₂H₅NO₂ / TRUE \| 2 / 55.0541 / 40 / 179 / C₄H₇ / −0.13 / −247.0170 / C₁₀Cl₂H₁₁NO₂ / TRUE \| 3 / 143.0126 / 38 / 161 / C₆H₆ClNO / −0.64 / −159.0585 / C₈ClH₁₂O / TRUE \| 4 / 142.0048 / 32 / 125 / C₆H₅ClNO / −0.62 / −160.0663 / C₈ClH₁₃O / TRUE \| 5 / 177.9817 / 31 / 124 / C₆H₆Cl₂NO / −0.40 / −124.0894 / C₈H₁₂O / TRUE \| 6 / 69.0696 / 37 / 28 / C₅H₉ / −0.28 / −233.0015 / C₉Cl₂H₉NO₂ / TRUE \| 7 / 284.0601 / 30 / 20 / C₁₄H₁₆Cl₂NO / −0.25 / −18.0110 / H₂O / FALSE \| 8 / 125.0955 / 27 / 11 / C₈H₁₃O / −0.59 / −176.9756 / C₆Cl₂H₅NO / TRUE \| 9 / 80.0489 / 72 / 10 / C₆H₈ / −13.15 / −222.0222 / C₈Cl₂H₁₀NO₂ / TRUE
ESI-CID protonated precursor, Fludioxonil, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 229.0454 / 11 / 5353 / C₁₂H₆FN₂O₂ / 4.62 / −20.0019 / FH / TRUE \| 2 / 158.0430 / 39 / 3639 / C₇H₆F₂NO / 1.80 / −91.0043 / C₅HNO / TRUE \| 3 / 185.0544 / 28 / 2968 / C₁₁H₆FN₂ / 3.45 / −63.9929 / CFHO₂ / TRUE \| 4 / 131.0312 / 52 / 701 / C₈H₅NO / −5.37 / −118.0161 / C₄F₂H₂NO / TRUE \| 5 / 165.0475 / 39 / 384 / C₈H₆FN₂O / 1.63 / −83.9998 / C₄FHO / TRUE \| 6 / 138.0362 / 47 / 304 / C₄H₆F₂NO₂ / 0.09 / −111.0111 / C₈HN / TRUE \| 7 / 183.0542 / 28 / 249 / C₁₁H₇N₂O / −1.09 / −65.9931 / CF₂O / TRUE \| 8 / 184.0466 / 44 / 221 / C₈H₆F₂N₂O / 2.33 / −65.0007 / C₄HO / TRUE \| 9 / 155.0585 / 33 / 177 / C₁₀H₇N₂ / −1.87 / −93.9888 / C₂F₂O₂ / TRUE \| 10 / 81.0147 / 80 / 138 / C₂H₃F₂O / 0.05 / −168.0326 / C₁₀H₄N₂O / FALSE
ESI-CID protonated precursor, Azoxystrobin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 372.0984 / 21 / 53723 / C₂₁H₁₄N₃O₄ / 0.52 / −32.0258 / CH₄O / TRUE \| 2 / 344.1027 / 34 / 14639 / C₂₀H₁₄N₃O₃ / −0.27 / −60.0215 / C₂H₄O₂ / TRUE \| 3 / 329.0795 / 43 / 12468 / C₁₉H₁₁N₃O₃ / 0.01 / −75.0447 / C₃H₇O₂ / TRUE \| 4 / 172.0389 / 66 / 2168 / C₁₀H₆NO₂ / −0.40 / −232.0853 / C₁₂H₁₂N₂O₃ / TRUE \| 5 / 328.0709 / 50 / 2099 / C₁₉H₁₀N₃O₃ / −0.77 / −76.0533 / C₃H₈O₂ / TRUE \| 6 / 156.0439 / 59 / 1629 / C₁₀H₆NO / −0.49 / −248.0803 / C₁₂H₁₂N₂O₄ / TRUE \| 7 / 301.0851 / 43 / 1615 / C₁₈H₁₁N₃O₂ / 0.52 / −103.0391 / C₄H₇O₃ / TRUE \| 8 / 316.1073 / 32 / 1458 / C₁₉H₁₄N₃O₂ / −0.75 / −88.0169 / C₃H₄O₃ / TRUE \| 9 / 183.0549 / 50 / 1368 / C₁₁H₇N₂O / −0.39 / −221.0693 / C₁₁H₁₁NO₄ / TRUE \| 10 / 216.0650 / 40 / 736 / C₁₂H₁₀NO₃ / −0.52 / −188.0592 / C₁₀H₈N₂O₂ / TRUE
ESI-CID protonated precursor, Metalaxyl, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 220.1322 / 19 / 23451 / C₁₃H₁₈NO₂ / −1.01 / −60.0213 / C₂H₄O₂ / TRUE \| 2 / 192.1372 / 24 / 14079 / C₁₂H₁₈NO / −1.09 / −88.0163 / C₃H₄O₃ / TRUE \| 3 / 248.1270 / 14 / 11266 / C₁₄H₁₈NO₃ / −1.12 / −32.0265 / CH₄O / TRUE \| 4 / 160.1111 / 31 / 8366 / C₁₁H₁₄N / −0.98 / −120.0424 / C₄H₈O₄ / TRUE \| 5 / 148.1105 / 29 / 1638 / C₁₀H₁₄N / −1.58 / −132.0430 / C₅H₈O₄ / TRUE \| 6 / 162.1261 / 31 / 1474 / C₁₁H₁₆N / −1.63 / −118.0274 / C₄H₆O₄ / TRUE \| 7 / 145.0871 / 43 / 1057 / C₁₀H₁₁N / −1.50 / −135.0664 / C₅H₁₁O₄ / TRUE \| 8 / 132.0793 / 47 / 851 / C₉H₁₀N / −1.48 / −148.0742 / C₆H₁₂O₄ / TRUE \| 9 / 134.0950 / 44 / 741 / C₉H₁₂N / −1.43 / −146.0585 / C₆H₁₀O₄ / TRUE \| 10 / 45.0332 / 32 / 713 / C₂H₅O / −0.29 / −235.1203 / C₁₃H₁₇NO₃ / TRUE
ESI-CID protonated precursor, Dicrotophos, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 193.0253 / 13 / 12523 / C₆H₁₀O₅P / −0.74 / −45.0581 / C₂H₇N / TRUE \| 2 / 112.0750 / 17 / 11420 / C₆H₁₀NO / −0.69 / −126.0084 / C₂H₇O₄P / TRUE \| 3 / 127.0146 / 20 / 8355 / C₂H₈O₄P / −0.87 / −111.0688 / C₆H₉NO / TRUE \| 4 / 72.0437 / 26 / 3308 / C₃H₆NO / −0.69 / −166.0397 / C₅H₁₁O₄P / TRUE \| 5 / 109.0038 / 40 / 1022 / C₂H₆O₃P / −1.11 / −129.0796 / C₆H₁₁NO₂ / TRUE \| 6 / 67.0170 / 29 / 440 / C₄H₃O / −0.84 / −171.0664 / C₄H₁₄NO₄P / TRUE \| 7 / 70.0641 / 26 / 261 / C₄H₈N / −1.03 / −168.0193 / C₄H₉O₅P / TRUE \| 8 / 94.9881 / 44 / 219 / CH₄O₃P / −1.16 / −143.0953 / C₇H₁₃NO₂ / TRUE \| 9 / 44.0491 / 26 / 158 / C₂H₆N / −0.38 / −194.0343 / C₆H₁₁O₅P / TRUE \| 10 / 84.0797 / 26 / 127 / C₅H₁₀N / −1.08 / −154.0037 / C₃H₇O₅P / TRUE
ESI-CID protonated precursor, Pirimicarb, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 72.0438 / 26 / 6210 / C₃H₆NO / −0.59 / −167.1066 / C₈H₁₃N₃O / TRUE \| 2 / 85.0750 / 33 / 1576 / C₄H₉N₂ / −1.02 / −154.0754 / C₇H₁₀N₂O₂ / TRUE \| 3 / 150.1012 / 32 / 1023 / C₈H₁₂N₃ / −1.37 / −89.0492 / C₃H₇NO₂ / TRUE \| 4 / 138.0774 / 38 / 812 / C₆H₈N₃O / 11.21 / −101.0730 / C₅H₁₁NO / TRUE \| 5 / 167.1037 / 31 / 615 / C₈H₁₃N₃O / −1.61 / −72.0467 / C₃H₆NO / TRUE \| 6 / 152.0803 / 41 / 557 / C₇H₁₀N₃O / −1.54 / −87.0701 / C₄H₉NO / TRUE \| 7 / 83.0228 / 39 / 519 / C₃H₃N₂O / −1.19 / −156.1276 / C₈H₁₆N₂O / TRUE \| 8 / 124.0616 / 41 / 214 / C₆H₈N₂O / −1.51 / −115.0888 / C₅H₁₁N₂O / TRUE \| 9 / 166.0959 / 21 / 148 / C₈H₁₂N₃O / −1.59 / −73.0545 / C₃H₇NO / TRUE \| 10 / 94.0512 / 44 / 103 / C₅H₆N₂ / −1.35 / −145.0992 / C₆H₁₃N₂O₂ / TRUE
ESI-CID protonated precursor, Fluometuron, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 72.0436 / 26 / 4580 / C₃H₆NO / −0.79 / −161.0456 / C₇F₃H₆N / TRUE \| 2 / 46.0647 / 26 / 1006 / C₂H₈N / −0.43 / −187.0245 / C₈F₃H₄NO / FALSE \| 3 / 160.0350 / 37 / 568 / C₇H₅F₃N / −1.86 / −73.0542 / C₃H₇NO / TRUE \| 4 / 145.0243 / 43 / 455 / C₇H₄F₃ / −1.66 / −88.0649 / C₃H₈N₂O / TRUE \| 5 / 188.0299 / 27 / 352 / C₈H₅F₃NO / −1.87 / −45.0593 / C₂H₇N / TRUE \| 6 / 168.0236 / 31 / 278 / C₈H₄F₂NO / −1.95 / −65.0656 / C₂FH₈N / TRUE \| 7 / 213.0814 / 20 / 270 / C₁₀H₁₁F₂N₂O / −2.00 / −20.0078 / FH / TRUE \| 8 / 140.0290 / 44 / 223 / C₇H₄F₂N / −1.63 / −93.0602 / C₃FH₈NO / TRUE \| 9 / 75.0218 / 79 / 117 / C₆H₃ / −1.13 / −158.0674 / C₄F₃H₉N₂O / TRUE \| 10 / 173.0300 / 36 / 101 / C₈H₆F₃N / −14.69 / −60.0592 / C₂H₆NO / FALSE
ESI-CID protonated precursor, Prometryn, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 158.0489 / 32 / 24282 / C₄H₈N₅S / −0.59 / −84.0944 / C₆H₁₂ / TRUE \| 2 / 200.0958 / 27 / 20701 / C₇H₁₄N₅S / −0.64 / −42.0475 / C₃H₆ / TRUE \| 3 / 68.0237 / 41 / 2624 / C₂H₂N₃ / −0.62 / −174.1196 / C₈H₁₈N₂S / TRUE \| 4 / 116.0265 / 38 / 2503 / C₃H₆N₃S / −1.19 / −126.1168 / C₇H₁₄N₂ / TRUE \| 5 / 85.0499 / 41 / 1854 / C₂H₅N₄ / −0.97 / −157.0934 / C₈H₁₅NS / TRUE \| 6 / 110.0451 / 41 / 1274 / C₃H₄N₅ / −1.02 / −132.0982 / C₇H₁₆S / TRUE \| 7 / 43.0288 / 41 / 959 / CH₃N₂ / −0.27 / −199.1145 / C₉H₁₇N₃S / TRUE \| 8 / 110.0695 / 29 / 729 / C₅H₈N₃ / −1.77 / −132.0738 / C₅H₁₂N₂S / TRUE \| 9 / 74.0051 / 43 / 637 / C₂H₄NS / −0.80 / −168.1382 / C₈H₁₆N₄ / TRUE \| 10 / 91.0312 / 38 / 561 / C₂H₇N₂S / −1.25 / −151.1121 / C₈H₁₃N₃ / TRUE
ESI-CID protonated precursor, Ethofumesate, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 259.0637 / 12 / 4772 / C₁₁H₁₅O₅S / 0.23 / −28.0312 / C₂H₄ / FALSE \| 2 / 121.0645 / 21 / 3663 / C₈H₉O / −0.29 / −166.0304 / C₅H₁₀O₄S / TRUE \| 3 / 161.0593 / 28 / 1215 / C₁₀H₉O₂ / −0.41 / −126.0356 / C₃H₁₀O₃S / TRUE \| 4 / 241.0527 / 18 / 864 / C₁₁H₁₃O₄S / −0.21 / −46.0422 / C₂H₆O / TRUE \| 5 / 133.0643 / 34 / 449 / C₉H₉O / −0.49 / −154.0306 / C₄H₁₀O₄S / TRUE \| 6 / 105.0694 / 43 / 365 / C₈H₉ / −0.48 / −182.0255 / C₅H₁₀O₅S / TRUE \| 7 / 162.0670 / 31 / 355 / C₁₀H₁₀O₂ / −0.53 / −125.0279 / C₃H₉O₃S / TRUE \| 8 / 137.0591 / 33 / 298 / C₈H₉O₂ / −0.61 / −150.0358 / C₅H₁₀O₃S / TRUE \| 9 / 103.0537 / 48 / 293 / C₈H₇ / −0.53 / −184.0412 / C₅H₁₂O₅S / TRUE \| 10 / 179.0699 / 24 / 286 / C₁₀H₁₁O₃ / −0.37 / −108.0250 / C₃H₈O₂S / TRUE
ESI-CID protonated precursor, Cyromazine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 85.0500 / 27 / 2099 / C₂H₅N₄ / −0.87 / −82.0540 / C₄H₆N₂ / TRUE \| 2 / 125.0811 / 26 / 1722 / C₅H₉N₄ / −1.07 / −42.0229 / CH₂N₂ / TRUE \| 3 / 108.0545 / 27 / 915 / C₅H₆N₃ / −1.12 / −59.0495 / CH₅N₃ / TRUE \| 4 / 83.0595 / 29 / 884 / C₄H₇N₂ / −0.87 / −84.0445 / C₂H₄N₄ / TRUE \| 5 / 68.0237 / 34 / 737 / C₂H₂N₃ / −0.62 / −99.0803 / C₄H₉N₃ / TRUE \| 6 / 60.0551 / 26 / 615 / CH₆N₃ / −0.52 / −107.0489 / C₅H₅N₃ / FALSE \| 7 / 139.0714 / 26 / 308 / C₄H₇N₆ / −1.27 / −28.0326 / C₂H₄ / TRUE \| 8 / 43.0288 / 32 / 284 / CH₃N₂ / −0.27 / −124.0752 / C₅H₈N₄ / TRUE \| 9 / 56.0490 / 31 / 173 / C₃H₆N / −0.48 / −111.0550 / C₃H₅N₅ / TRUE \| 10 / 58.0645 / 27 / 157 / C₃H₈N / −0.63 / −109.0395 / C₃H₃N₅ / FALSE
ESI-CID protonated precursor, Ethiprole, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 350.9484 / 29 / 3435 / C₁₁H₄Cl₂F₃N₄S / 0.37 / −46.0418 / C₂H₆O / TRUE \| 2 / 227.9589 / 66 / 351 / C₇H₃Cl₂F₃N / −0.02 / −169.0313 / C₆H₇N₃OS / TRUE \| 3 / 157.0130 / 91 / 190 / C₅H₇N₃OS / −17.43 / −239.9772 / C₈Cl₂F₃H₃N / TRUE \| 4 / 212.9479 / 64 / 167 / C₇H₂Cl₂F₃ / −0.12 / −184.0423 / C₆H₈N₄OS / TRUE \| 5 / 165.9788 / 92 / 160 / C₃H₉Cl₂FS / 0.74 / −231.0114 / C₁₀F₂HN₄O / TRUE \| 6 / 191.9820 / 70 / 148 / C₄H₉Cl₂FNS / 0.87 / −205.0082 / C₉F₂HN₃O / TRUE \| 7 / 200.9478 / 73 / 137 / C₆H₂Cl₂F₃ / −0.22 / −196.0424 / C₇H₈N₄OS / TRUE \| 8 / 315.9788 / 41 / 118 / C₁₃H₅Cl₂F₃N₂ / 1.16 / −81.0114 / H₅N₂OS / TRUE \| 9 / 143.0097 / 114 / 101 / C₄H₉ClFS / 0.50 / −253.9805 / C₉ClF₂HN₄O / TRUE \| 10 / 378.9784 / 26 / 84 / C₁₃H₈Cl₂F₃N₄S / −0.93 / −18.0118 / H₂O / FALSE
ESI-CID protonated precursor, Luteolin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 153.0177 / 44 / 505 / C₇H₅O₄ / −0.54 / −134.0375 / C₈H₆O₂ / TRUE \| 2 / 135.0433 / 44 / 154 / C₈H₇O₂ / −0.76 / −152.0119 / C₇H₄O₄ / TRUE \| 3 / 241.0501 / 45 / 111 / C₁₄H₉O₄ / 0.56 / −46.0051 / CH₂O₂ / TRUE \| 4 / 259.0614 / 13 / 104 / C₁₄H₁₁O₅ / 1.30 / −27.9938 / CO / TRUE \| 5 / 89.0381 / 51 / 82 / C₇H₅ / −0.48 / −198.0171 / C₈H₆O₆ / TRUE \| 6 / 161.0228 / 44 / 71 / C₉H₅O₃ / −0.52 / −126.0324 / C₆H₆O₃ / TRUE \| 7 / 269.0439 / 40 / 69 / C₁₅H₉O₅ / −0.55 / −18.0113 / H₂O / TRUE \| 8 / 137.0231 / 47 / 63 / C₇H₅O₃ / −0.22 / −150.0321 / C₈H₆O₃ / TRUE \| 9 / 68.9968 / 52 / 55 / C₃HO₂ / −0.31 / −218.0584 / C₁₂H₁₀O₄ / TRUE \| 10 / 117.0328 / 47 / 54 / C₈H₅O / −0.69 / −170.0224 / C₇H₆O₅ / TRUE
ESI-CID protonated precursor, Quercetin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 229.0493 / 41 / 267 / C₁₃H₉O₄ / −0.24 / −74.0006 / C₂H₂O₃ / TRUE \| 2 / 153.0177 / 44 / 225 / C₇H₅O₄ / −0.54 / −150.0322 / C₈H₆O₃ / TRUE \| 3 / 257.0441 / 38 / 177 / C₁₄H₉O₅ / −0.35 / −46.0058 / CH₂O₂ / TRUE \| 4 / 137.0231 / 45 / 133 / C₇H₅O₃ / −0.22 / −166.0268 / C₈H₆O₄ / TRUE \| 5 / 201.0542 / 47 / 122 / C₁₂H₉O₃ / −0.42 / −101.9957 / C₃H₂O₄ / TRUE \| 6 / 165.0177 / 36 / 106 / C₈H₅O₄ / −0.54 / −138.0322 / C₇H₆O₃ / TRUE \| 7 / 285.0388 / 38 / 100 / C₁₅H₉O₆ / −0.56 / −18.0111 / H₂O / TRUE \| 8 / 155.0518 / 53 / 82 / C₇H₇O₄ / 17.91 / −147.9981 / C₈H₄O₃ / TRUE \| 9 / 274.0465 / 36 / 59 / C₁₄H₁₀O₆ / −0.69 / −29.0034 / CHO / TRUE \| 10 / 247.0595 / 34 / 57 / C₁₃H₁₁O₅ / −0.60 / −55.9904 / C₂O₂ / TRUE
ESI-CID protonated precursor, Catechin, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 139.0442 / 21 / 97933 / C₇H₇O₃ / 5.23 / −152.0529 / C₈H₈O₃ / TRUE \| 2 / 123.0484 / 21 / 39398 / C₇H₇O₂ / 4.34 / −168.0487 / C₈H₈O₄ / TRUE \| 3 / 165.0601 / 19 / 24092 / C₉H₉O₃ / 5.48 / −126.0370 / C₆H₆O₃ / TRUE \| 4 / 147.0488 / 31 / 17213 / C₉H₇O₂ / 4.74 / −144.0483 / C₆H₈O₄ / TRUE \| 5 / 207.0718 / 24 / 12567 / C₁₁H₁₁O₄ / 6.61 / −84.0253 / C₄H₄O₂ / TRUE \| 6 / 161.0644 / 33 / 7965 / C₁₀H₉O₂ / 4.69 / −130.0327 / C₅H₆O₄ / TRUE \| 7 / 273.0846 / 18 / 5058 / C₁₅H₁₃O₅ / 8.85 / −18.0125 / H₂O / FALSE \| 8 / 119.0525 / 45 / 4817 / C₈H₇O / 3.36 / −172.0446 / C₇H₈O₅ / TRUE \| 9 / 91.0567 / 50 / 4475 / C₇H₇ / 2.47 / −200.0404 / C₈H₈O₆ / TRUE \| 10 / 115.0574 / 50 / 4312 / C₉H₇ / 3.17 / −176.0397 / C₆H₈O₆ / TRUE
ESI-CID protonated precursor, BenzoaPyrene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 252.0938 / 43 / 241475 / C₂₀H₁₂ / 0.45 / −1.0078 / H / TRUE \| 2 / 250.0778 / 76 / 57698 / C₂₀H₁₀ / 0.10 / −3.0238 / H₃ / TRUE \| 3 / 248.0618 / 103 / 20739 / C₂₀H₈ / −0.25 / −5.0398 / H₅ / TRUE \| 4 / 224.0616 / 98 / 13992 / C₁₈H₈ / −0.45 / −29.0400 / C₂H₅ / TRUE \| 5 / 251.0844 / 62 / 9251 / C₂₀H₁₁ / −1.13 / −2.0172 / H₂ / TRUE \| 6 / 249.0692 / 92 / 8978 / C₂₀H₉ / −0.68 / −4.0324 / H₄ / TRUE \| 7 / 222.0455 / 118 / 7538 / C₁₈H₆ / −0.90 / −31.0561 / C₂H₇ / TRUE \| 8 / 226.0769 / 70 / 7457 / C₁₈H₁₀ / −0.80 / −27.0247 / C₂H₃ / TRUE \| 9 / 225.0688 / 79 / 5279 / C₁₈H₉ / −1.08 / −28.0328 / C₂H₄ / TRUE \| 10 / 223.0533 / 109 / 5175 / C₁₈H₇ / −0.93 / −30.0483 / C₂H₆ / TRUE
ESI-CID protonated precursor, Estradiol, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 159.0796 / 27 / 949 / C₁₁H₁₁O / −0.84 / −96.0942 / C₇H₁₂ / TRUE \| 2 / 133.0638 / 27 / 255 / C₉H₉O / −0.99 / −122.1100 / C₉H₁₄ / TRUE \| 3 / 144.0559 / 47 / 146 / C₁₀H₈O / −1.07 / −111.1179 / C₈H₁₅ / TRUE \| 4 / 115.0533 / 77 / 132 / C₉H₇ / −0.93 / −140.1205 / C₉H₁₆O / TRUE \| 5 / 145.0638 / 27 / 67 / C₁₀H₉O / −0.99 / −110.1100 / C₈H₁₄ / TRUE \| 6 / 109.1003 / 27 / 63 / C₈H₁₃ / −0.88 / −146.0735 / C₁₀H₁₀O / TRUE \| 7 / 141.0688 / 40 / 63 / C₁₁H₉ / −1.08 / −114.1050 / C₇H₁₄O / TRUE \| 8 / 116.0610 / 57 / 47 / C₉H₈ / −1.05 / −139.1128 / C₉H₁₅O / TRUE \| 9 / 91.0534 / 49 / 46 / C₇H₇ / −0.83 / −164.1204 / C₁₁H₁₆O / TRUE \| 10 / 255.1198 / 11 / 43 / C₁₇H₁₉O₂ / −18.16 / −0.0540 / CH₄ / TRUE
ESI-CID protonated precursor, Alpha-Tocopherol, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 165.0912 / 31 / 38861 / C₁₀H₁₃O₂ / 0.19 / −266.2975 / C₁₉H₃₈ / TRUE \| 2 / 137.0953 / 50 / 2811 / C₉H₁₃O / −0.79 / −294.2934 / C₂₀H₃₈O / TRUE \| 3 / 111.1161 / 28 / 1455 / C₈H₁₅ / −0.73 / −320.2726 / C₂₁H₃₆O₂ / TRUE \| 4 / 122.0715 / 75 / 1376 / C₈H₁₀O / −1.12 / −309.3172 / C₂₁H₄₁O / TRUE \| 5 / 97.1004 / 28 / 1339 / C₇H₁₃ / −0.78 / −334.2883 / C₂₂H₃₈O₂ / TRUE \| 6 / 83.0850 / 31 / 1021 / C₆H₁₁ / −0.53 / −348.3037 / C₂₃H₄₀O₂ / TRUE \| 7 / 166.0938 / 38 / 1006 / C₁₀H₁₄O₂ / −5.03 / −265.2949 / C₁₉H₃₇ / TRUE \| 8 / 119.0849 / 70 / 943 / C₉H₁₁ / −0.63 / −312.3038 / C₂₀H₄₀O₂ / TRUE \| 9 / 107.0485 / 94 / 915 / C₇H₇O / −0.64 / −324.3402 / C₂₂H₄₄O / TRUE \| 10 / 69.0695 / 31 / 880 / C₅H₉ / −0.38 / −362.3192 / C₂₄H₄₂O₂ / TRUE
ESI-CID protonated precursor, Indirubin-3-Monoxime, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 260.0821 / 33 / 10736 / C₁₆H₁₀N₃O / 0.26 / −18.0106 / H₂O / FALSE \| 2 / 261.0893 / 22 / 4627 / C₁₆H₁₁N₃O / −0.36 / −17.0034 / HO / FALSE \| 3 / 205.0757 / 59 / 1584 / C₁₄H₉N₂ / −0.32 / −73.0170 / C₂H₃NO₂ / FALSE \| 4 / 233.0942 / 31 / 1148 / C₁₅H₁₁N₃ / −0.55 / −44.9985 / CHO₂ / FALSE \| 5 / 217.0755 / 53 / 1036 / C₁₅H₉N₂ / −0.52 / −61.0172 / CH₃NO₂ / FALSE \| 6 / 216.0676 / 69 / 653 / C₁₅H₈N₂ / −0.60 / −62.0251 / CH₄NO₂ / FALSE \| 7 / 232.0864 / 49 / 598 / C₁₅H₁₀N₃ / −0.52 / −46.0063 / CH₂O₂ / FALSE \| 8 / 190.0646 / 69 / 508 / C₁₄H₈N / −0.53 / −88.0281 / C₂H₄N₂O₂ / FALSE \| 9 / 218.0834 / 44 / 419 / C₁₅H₁₀N₂ / −0.45 / −60.0093 / CH₂NO₂ / FALSE \| 10 / 206.0831 / 51 / 363 / C₁₄H₁₀N₂ / −0.75 / −72.0096 / C₂H₂NO₂ / FALSE
ESI-CID protonated precursor, Cholecalciferol, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 367.3357 / 21 / 27204 / C₂₇H₄₃ / −0.23 / −18.0114 / H₂O / TRUE \| 2 / 259.2420 / 21 / 13245 / C₁₉H₃₁ / −0.03 / −126.1051 / C₈H₁₄O / TRUE \| 3 / 247.2416 / 21 / 6016 / C₁₈H₃₁ / −0.43 / −138.1055 / C₉H₁₄O / TRUE \| 4 / 159.1160 / 32 / 5728 / C₁₂H₁₅ / −0.83 / −226.2311 / C₁₅H₃₀O / TRUE \| 5 / 107.0846 / 29 / 4478 / C₈H₁₁ / −0.93 / −278.2625 / C₁₉H₃₄O / TRUE \| 6 / 105.0692 / 40 / 3556 / C₈H₉ / −0.68 / −280.2779 / C₁₉H₃₆O / TRUE \| 7 / 133.1002 / 29 / 3319 / C₁₀H₁₃ / −0.98 / −252.2469 / C₁₇H₃₂O / TRUE \| 8 / 147.1158 / 29 / 3284 / C₁₁H₁₅ / −1.03 / −238.2313 / C₁₆H₃₀O / TRUE \| 9 / 91.0536 / 66 / 3033 / C₇H₇ / −0.63 / −294.2935 / C₂₀H₃₈O / TRUE \| 10 / 273.2568 / 15 / 2742 / C₂₀H₃₃ / −0.88 / −112.0903 / C₇H₁₂O / TRUE
ESI-CID protonated precursor, 3-Hexylthiophene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 85.1033 / 17 / 1293 / C₆H₁₃ / 2.12 / −84.0070 / C₄H₄S / TRUE \| 2 / 43.0554 / 19 / 1274 / C₃H₇ / 1.17 / −126.0549 / C₇H₁₀S / TRUE \| 3 / 85.0127 / 17 / 989 / C₄H₅S / 2.05 / −84.0976 / C₆H₁₂ / TRUE \| 4 / 99.0268 / 17 / 804 / C₅H₇S / 0.50 / −70.0835 / C₅H₁₀ / TRUE \| 5 / 98.0177 / 17 / 551 / C₅H₆S / −0.77 / −71.0926 / C₅H₁₁ / TRUE \| 6 / 112.0325 / 25 / 522 / C₆H₈S / −1.62 / −57.0778 / C₄H₉ / TRUE \| 7 / 57.0713 / 19 / 486 / C₄H₉ / 1.42 / −112.0390 / C₆H₈S / TRUE \| 8 / 111.0291 / 27 / 319 / C₆H₇S / 2.80 / −58.0812 / C₄H₁₀ / TRUE \| 9 / 41.0396 / 19 / 308 / C₃H₅ / 1.02 / −128.0707 / C₇H₁₂S / TRUE \| 10 / 97.0130 / 27 / 246 / C₅H₅S / 2.35 / −72.0973 / C₅H₁₂ / TRUE
ESI-CID protonated precursor, Alpha-Hexylcinnamaldehyde, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 129.0693 / 24 / 4352 / C₁₀H₉ / −0.58 / −88.0895 / C₅H₁₂O / TRUE \| 2 / 147.0799 / 15 / 1728 / C₁₀H₁₁O / −0.54 / −70.0789 / C₅H₁₀ / TRUE \| 3 / 128.0614 / 38 / 1422 / C₁₀H₈ / −0.65 / −89.0974 / C₅H₁₃O / TRUE \| 4 / 91.0538 / 24 / 504 / C₇H₇ / −0.43 / −126.1050 / C₈H₁₄O / TRUE \| 5 / 143.0848 / 18 / 465 / C₁₁H₁₁ / −0.73 / −74.0740 / C₄H₁₀O / TRUE \| 6 / 117.0692 / 25 / 384 / C₉H₉ / −0.68 / −100.0896 / C₆H₁₂O / TRUE \| 7 / 199.1476 / 13 / 286 / C₁₅H₁₉ / −0.53 / −18.0112 / H₂O / TRUE \| 8 / 131.0848 / 18 / 243 / C₁₀H₁₁ / −0.73 / −86.0740 / C₅H₁₀O / TRUE \| 9 / 115.0535 / 37 / 229 / C₉H₇ / −0.73 / −102.1053 / C₆H₁₄O / TRUE \| 10 / 157.1003 / 15 / 223 / C₁₂H₁₃ / −0.88 / −60.0585 / C₃H₈O / TRUE
ESI-CID protonated precursor, Alpha-Cyano-4-hydroxycinnamic acid, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 172.0392 / 16 / 1039 / C₁₀H₆NO₂ / −0.10 / −18.0107 / H₂O / TRUE \| 2 / 144.0441 / 26 / 509 / C₉H₆NO / −0.29 / −46.0058 / CH₂O₂ / TRUE \| 3 / 116.0490 / 31 / 340 / C₈H₆N / −0.48 / −74.0009 / C₂H₂O₃ / TRUE \| 4 / 89.0383 / 37 / 242 / C₇H₅ / −0.28 / −101.0116 / C₃H₃NO₃ / TRUE \| 5 / 117.0330 / 31 / 40 / C₈H₅O / −0.49 / −73.0169 / C₂H₃NO₂ / TRUE \| 6 / 145.0280 / 31 / 40 / C₉H₅O₂ / −0.41 / −45.0219 / CH₃NO / TRUE \| 7 / 162.0545 / 22 / 39 / C₉H₈NO₂ / −0.45 / −27.9954 / CO / TRUE \| 8 / 91.0539 / 31 / 36 / C₇H₇ / −0.33 / −98.9960 / C₃HNO₃ / TRUE \| 9 / 119.0485 / 29 / 28 / C₈H₇O / −0.64 / −71.0014 / C₂HNO₂ / TRUE \| 10 / 63.0227 / 55 / 25 / C₅H₃ / −0.23 / −127.0272 / C₅H₅NO₃ / TRUE
ESI-CID protonated precursor, Maprotiline, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 250.1587 / 27 / 28668 / C₁₈H₂₀N / −0.33 / −28.0319 / C₂H₄ / FALSE \| 2 / 219.1162 / 34 / 13942 / C₁₇H₁₅ / −0.63 / −59.0744 / C₃H₉N / TRUE \| 3 / 191.0849 / 44 / 13812 / C₁₅H₁₁ / −0.63 / −87.1057 / C₅H₁₃N / TRUE \| 4 / 178.0768 / 47 / 8365 / C₁₄H₁₀ / −0.90 / −100.1138 / C₆H₁₄N / TRUE \| 5 / 189.0692 / 82 / 5914 / C₁₅H₉ / −0.68 / −89.1214 / C₅H₁₅N / TRUE \| 6 / 117.0691 / 31 / 5372 / C₉H₉ / −0.78 / −161.1215 / C₁₁H₁₅N / TRUE \| 7 / 202.0769 / 89 / 3794 / C₁₆H₁₀ / −0.80 / −76.1137 / C₄H₁₄N / TRUE \| 8 / 169.1003 / 29 / 3735 / C₁₃H₁₃ / −0.88 / −109.0903 / C₇H₁₁N / FALSE \| 9 / 204.0923 / 47 / 3347 / C₁₆H₁₂ / −1.05 / −74.0983 / C₄H₁₂N / TRUE \| 10 / 91.0536 / 41 / 2983 / C₇H₇ / −0.63 / −187.1370 / C₁₃H₁₇N / TRUE
ESI-CID protonated precursor, 6-Mercaptopurine, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 119.0351 / 29 / 1537 / C₅H₃N₄ / −0.12 / −33.9880 / H₂S / TRUE \| 2 / 92.0240 / 39 / 315 / C₄H₂N₃ / −0.32 / −60.9991 / CH₃NS / TRUE \| 3 / 134.9865 / 11 / 270 / C₅HN₃S / −2.07 / −18.0366 / H₄N / FALSE \| 4 / 126.0116 / 28 / 240 / C₄H₄N₃S / −0.44 / −27.0115 / CHN / TRUE \| 5 / 65.0133 / 47 / 137 / C₃HN₂ / −0.12 / −88.0098 / C₂H₄N₂S / TRUE \| 6 / 67.0290 / 40 / 70 / C₃H₃N₂ / −0.07 / −85.9941 / C₂H₂N₂S / TRUE \| 7 / 94.0396 / 25 / 55 / C₄H₄N₃ / −0.37 / −58.9835 / CHNS / TRUE \| 8 / 99.0006 / 35 / 55 / C₃H₃N₂S / −0.55 / −54.0225 / C₂H₂N₂ / TRUE \| 9 / 77.0132 / 40 / 28 / C₄HN₂ / −0.22 / −76.0099 / CH₄N₂S / TRUE \| 10 / 71.9899 / 39 / 27 / C₂H₂NS / −0.35 / −81.0332 / C₃H₃N₃ / TRUE
ESI-CID protonated precursor, Beta-Carotene, 10–115 eV	Fields: rank / m/z / collision-energy apex (eV) / maximal intensity / composition / error (mDa) / loss (Da) / neutral-loss composition / EI fragment; records: 1 / 177.1635 / 21 / 2314 / C₁₃H₂₁ / −0.28 / −360.2832 / C₂₇H₃₆ / TRUE \| 2 / 413.3197 / 19 / 1711 / C₃₁H₄₁ / −0.58 / −124.1270 / C₉H₁₆ / FALSE \| 3 / 457.3820 / 21 / 1678 / C₃₄H₄₉ / −0.88 / −80.0647 / C₆H₈ / TRUE \| 4 / 347.2732 / 21 / 1565 / C₂₆H₃₅ / −0.13 / −190.1735 / C₁₄H₂₂ / TRUE \| 5 / 391.3351 / 19 / 1213 / C₂₉H₄₃ / −0.83 / −146.1116 / C₁₁H₁₄ / FALSE \| 6 / 203.1792 / 21 / 1191 / C₁₅H₂₃ / −0.23 / −334.2675 / C₂₅H₃₄ / TRUE \| 7 / 119.0850 / 40 / 935 / C₉H₁₁ / −0.53 / −418.3617 / C₃₁H₄₆ / TRUE \| 8 / 95.0850 / 40 / 933 / C₇H₁₁ / −0.53 / −442.3617 / C₃₃H₄₆ / TRUE \| 9 / 137.1319 / 34 / 933 / C₁₀H₁₇ / −0.58 / −400.3148 / C₃₀H₄₀ / TRUE \| 10 / 121.1006 / 40 / 892 / C₉H₁₃ / −0.58 / −416.3461 / C₃₁H₄₄ / TRUE

Carbamazepine
APPI-CID radical-cation and ESI-CID protonated-precursor comparison	The fragment at m/z 166.0777 was assigned C₁₃H₁₀ and the fragment at m/z 166.0651 was assigned C₁₂H₈N. With protonated-precursor CID compared with radical-cation CID, the collision-energy apex occurred 14 eV higher for m/z 166.0777 and 16 eV higher for m/z 166.0651

Naproxen spiked into human plasma
ESI and APPI MS	ESI produced [M+H]⁺ ions, adducts including sodium, and an in-source fragment at m/z 185.084; APPI with chlorobenzene produced the same fragment alongside a dominant radical cation; APPI with toluene produced a weak signal