Table 1 in Integration of non-targeted metabolomics and automated determination of elemental compositions for comprehensive alkaloid profiling in plants

Table 1 Validation of the automated assignment of elemental compositions of all the alkaloid candidates (n = 74) obtained with the optimized MarkerLynx method. In bold, correct assignment; in bold italic, wrong assignment but correct EC (i.e. false-positives); in regular, wrong assignment and incorrect EC (i.e. false-positives). Molecular formulae generated by the generic method are also listed.
Marker IDm/zRt (min)Intensity (counts)MarkerLynx molecular formula GenericMarkerLynx molecular formula OptimizedAdditional CommentsmethodmethodALK-1669.33793.58184,816C 37 H 47 N 3 O 7 NaC 36 H 48 N 2 O 10Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-2468.29442.50180,170C 25 H 41 NO 7C 25 H 41 NO 7Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-3697.33233.77107,209C 37 H 48 N 2 O 11C 37 H 48 N 2 O 11Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-4388.21241.7561,663C 22 H 29 NO 5C 22 H 29 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-5496.29142.7852,469C 26 H 41 NO 8C 26 H 41 NO 8Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-6454.28151.8544,320C 25 H 38 N 2 O 4 NaC 24 H 39 NO 7Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-7342.17062.2233,167C 20 H 23 NO 4C 20 H 23 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-8524.28512.6430,485C 25 H 39 N 4 O 8C 27 H 41 NO 9Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-9697.33153.6230,237C 35 H 61 N 2 P 5 SC 37 H 48 N 2 O 11Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-10683.35234.3225,920C 37 H 50 N 2 O 10C 37 H 50 N 2 O 10Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-11472.27033.3920,826C 27 H 37 NO 6C 27 H 37 NO 6Reported as alkaloid in other plant genera (DNP)ALK-12334.15071.3219,374C 14 H 23 NO 8C 14 H 23 NO 8Correct EC but alternative ID: Ethyl 3,4,6-tri- O -acetyl-2-amino-2-deoxy-β- D-glucopyranosideALK-13669.33733.8117,939C 39 H 50 O 8 NaC 36 H 48 N 2 O 10Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-14655.32183.0212,036C 35 H 46 N 2 O 10C 35 H 46 N 2 O 10Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-15328.19163.3811,182C 20 H 25 NO 3C 20 H 25 NO 3Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-16496.29012.5511,062C 26 H 41 NO 8C 26 H 41 NO 8Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-17458.25462.9310,170C 24 H 33 N 4 O 5C 26 H 35 NO 6Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-18346.20150.959541C 20 H 27 NO 4C 20 H 27 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-19482.27522.107667C 25 H 39 NO 8C 25 H 39 NO 8Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-20388.21341.957473C 23 H 29 N 2 O 2 NaC 22 H 29 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-21456.2763.527435C 26 H 42 O 3 NaPC 27 H 37 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-22472.27083.527084C 23 H 40 N 2 O 6 PC 27 H 37 NO 6Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-23543.24172.106509C 21 H 38 N 2 O 14C 21 H 38 N 2 O 14Incorrect EC (alternative EC: C 24 H 40 O 12 Na)ALK-24430.25982.845876C 26 H 35 N 2 O 2 NaC 25 H 35 NO 5Reported as alkaloid in other plant genera (DNP)ALK-25492.23883.505575C 25 H 36 N 2 O 6 PC 29 H 33 NO 6Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-26476.24373.614913C 27 H 31 N 4 O 4C 29 H 33 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-27372.21741.754906C 16 H 35 O 7 SC 22 H 29 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-28501.18731.964903C 27 H 35 O 3 P 3C 25 H 28 N 2 O 9Reported as alkaloid in other plant genera (DNP)ALK-29501.18771.894700C 24 H 33 NO 7 NaPC 25 H 28 N 2 O 9Reported as alkaloid in other plant genera (DNP)ALK-30458.25523.074440C 22 H 38 N 2 O 6 PC 26 H 35 NO 6Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-31492.23773.604225C 25 H 36 N 2 O 6 PC 29 H 33 NO 6Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-32482.27641.953896C 26 H 39 N 2 O 5 NaC 25 H 39 NO 8Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-33454.28082.033860C 24 H 39 NO 7C 24 H 39 NO 7Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-34450.22712.953812C 28 H 31 N 2 O 2 NaC 27 H 31 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-35330.20691.893728C 17 H 30 N 3 NaPC 20 H 27 NO 3Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-36685.33263.063474C 36 H 48 N 2 O 11C 36 H 48 N 2 O 11Reported as alkaloid in other plant genera (DNP)ALK-37314.17572.493269C 17 H 21 N 4 O 2C 19 H 23 NO 3Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-38342.1181.182724C 13 H 17 N 4 O 7C 15 H 19 NO 8Correct EC but alternative ID: N-caffeoylglucosamineALK-39442.25973.002690C 23 H 38 N 3 O 2 NaPC 26 H 35 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-40541.15351.542689C 18 H 33 NO 14 NaPC 19 H 28 N 2 O 16Incorrect EC (alternative EC: C 22 H 30 O 14 Na)ALK-41314.17612.912602C 20 H 23 N 2 NaC 19 H 23 NO 3Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-42372.12871.802425C 16 H 24 N 2 O 4 PSC 16 H 21 NO 9Correct EC but alternative ID: ammonium adduct of m/z 355.1032ALK-43366.06660.762412C 13 H 15 N 2 O 9 NaC 12 H 15 NO 12Correct EC but alternative ID: Ammonium adduct of m/z 349.0418ALK-44480.29462.752065C 30 H 43 NP 2C 26 H 41 NO 7Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-45563.20982.402004C 21 H 39 O 15 PC 23 H 34 N 2 O 14Incorrect EC (alternative EC: C 26 H 36 NO 12 NaALK-46427.17142.071626C 17 H 34 NO 5 P 2 SC 19 H 26 N 2 O 9Incorrect EC (alternative EC: C 22 H 28 O 7 Na)ALK-47416.24412.351624C 24 H 33 NO 5C 24 H 33 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-48344.18723.571590C 19 H 30 O 2 NaPC 20 H 25 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-49731.17661.461566C 28 H 47 N 3 O 6 NaP 5 SC 29 H 34 N 2 O 20Incorrect EC (alternative EC: C 32 H 36 O 18 Na)ALK-50414.26362.821536C 26 H 35 N 2 ONaC 25 H 35 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-51540.08280.751509C 18 H 21 NO 18C 18 H 21 NO 18Incorrect ECmethodmethodALK-52324.16133.601442C19H26ONaPC 20 H 21 NO 3Reported as alkaloid in other plant genera (DNP)ALK-53264.08811.471340C 13 H 13 NO 5C 13 H 13 NO 5Reported as alkaloid in other plant genera (DNP)ALK-54310.09341.621318C12H25OP4C 14 H 15 NO 7Reported as alkaloid in other plant genera (DNP)ALK-55372.21841.581252C16H37O5P2C 22 H 29 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-56430.25863.331159C 25 H 35 NO 5C 25 H 35 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-57434.23243.721157C28H31N2ONaC 27 H 31 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-58404.20891.061139C17H31N4O5SC 22 H 29 NO 6Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-59440.26591.231115C26H35N2O4C 23 H 37 NO 7Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-60538.30233.111048C24H46N2O9PC 28 H 43 NO 9Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-61318.0612.261041C9H17O10SC15H11NO7Incorrect ECALK-62414.26553.621033C18H41N4ONaP2C 25 H 35 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-63530.31043.52988C34H45NP2C 30 H 43 NO 7Reported as alkaloid in other plant genera (DNP)ALK-64472.27054.20978C21H48NO2P3SC 27 H 37 NO 6Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-65330.20811.17939C23H25N2C 20 H 27 NO 3Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-66274.0921.60932C10H23NNaP2SC 11 H 15 NO 7Reported as alkaloid in other plant genera (DNP)ALK-67388.21281.24931C23H29N2O2NaC 22 H 29 NO 5Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-68671.23052.14922C29H43N3O9P3C29H38N2O16Incorrect ECALK-69434.23322.95911C20H37N4ONaP2C 27 H 31 NO 4Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-70482.27582.17895C29H41NOP2C 25 H 39 NO 8Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)ALK-71406.24442.07892C16H38N3O5NaPC 19 H 35 NO 8Unambigous EC assignment, potentially a previously undescribed alkaloid (notreported in DNP)ALK-72294.13491.96877C16H19N2O2NaC 15 H 19 NO 5Reported as alkaloid in other plant genera (DNP)ALK-73294.13481.88846C14H24O3NaPC 15 H 19 NO 5Reported as alkaloid in other plant genera (DNP)ALK-74328.19062.26843C21H25N2NaC 20 H 25 NO 3Reported as alkaloid in Aconitum, Delphinium and/or Consolida genus (DNP)