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Table 2 Structural information of compounds characterized in the Leonuri Herba by negative-UHPLC-QTOF-MS/MS

From: Correlation between quality and geographical origins of Leonuri Herba revealed by the qualitative fingerprint profiling and quantitative determination of chemical components

  tR (min) MF Product ion Mass Mass (Tgt) Diff (ppm) (−)-ESI–MS/MS Fragment Ions (m/z) Identification [Reference]
1 2.630 C9H11NO2 [M-H] 165.0797 165.0790 4.50 57.0355 Phenylalanine [6]
2 3.838 C11H12N2O2 [M+COOH] 204.0908 204.0899 4.43   Tryptophan [6]
3 4.14 C7H6O3 [M-H] 138.0324 138.0317 5.32   Salicylic acid [9]
4 4.548 C9H10O3 [M+COOH] 166.0640 166.0630 5.97 150.0330, 72.9938 Ethyl 4-hydroxybenzoate [10]
5 4.764 C14H20O9 [M-H] 332.1118 332.1107 3.25 316.0867, 197.0473, 61.9892 2,6-Dimethoxy-4-hydroxyphenol-1-O-β-d-glucopyranoside [11]
6 4.989 C27H42O17 [M-H] 638.2439 638.2422 2.60 578.2197, 461.2364, 255.2342, 89.025 Leonoside F [12]
7 5.223 C7H6O2 [M-H] 122.0376 122.0368 6.49 167.0335, 108.0221 Benzoic acid [13]
8 5.340 C8H8O3 [M+COOH] 152.0483 152.0473 6.41 123.0096 Vanillin [14]
9 5.341 C9H10O5 [M-H] 198.0538 198.0528 5.02 123.0096 Syringic acid [13]
10 5.660 C11H14O5 [M+COOH] 226.0859 226.0841 7.82 256.0593, 123.0099, 59.0140 3-Hydroxyl-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone [1]
11 5.865 C19H32O8 [M+COOH] 388.2109 388.2097 3.10 401.1477, 197.0454, 61.9893 Staphylionoside E [12]
12 6.533 C8H8O4 [M-H] 168.0430 168.0423 4.45 108.0221 Vanillic acid [14]
13 6.542 C7H6O2 [M-H] 122.0376 122.0368 6.51 167.0335, 108.0221 4-Hydroxybenzaldehyde [11]
14 6.563 C19H30O8 [M-H] 386.1948 386.1941 1.91 189.1284, 85.0309 Citroside A [12]
15 6.617 C14H21N3O5 [M-H] 311.1497 311.1481 4.96 280.0956, 95.0148 Leonurine [15]
16 6.646 C27H30O16 [M-H] 610.1556 610.1534 3.69 447.0039, 300.0293, 151.0054 Quercetin-3-O-robinoside [16]
17 6.746 C13H20O3 [M+COOH] 224.1426 224.1412 5.96   (2S,5S)-2-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro-[4.5]dex-6-en-8-one [1]
18 6.884 C21H20O11 [M+COOH] 448.1027 448.1006 4.73 284.0341, 61.9894 Kaempferol-3-O-β-d-glucopyranoside [16]
19 6.968 C27H30O16 [M-H] 610.1558 610.1534 3.94 447.1139, 300.0294, 151.0055 Rutin [13]
20 6.997 C10H10O4 [M-H] 194.0591 194.0579 5.97 134.0387, 58.0307 Trans-ferulic acid [11]
21 7.173 C21H20O12 [M-H] 464.0978 464.0955 4.93 300.0293, 61.9891 Hyperoside [16]
22 7.306 C21H20O12 [M-H] 464.0976 464.0955 4.67 300.0293, 151.0048, 61.9891 Quercetin-3-O-β-d-glucopyranoside [16]
23 7.335 C27H30O15 [M-H] 594.1607 594.1585 3.76 463.0907, 284.0344, 61.9891 Kaempferol-3-neohesperidoside [16]
24 7.494 C34H44O19 [M-H] 756.2495 756.2477 2.37 593.2095, 461.1679, 357.1262, 223.0608, 161.0254 Lavandulifolioside [12]
25 7.507 C27H30O15 [M-H] 594.1607 594.1585 3.79 387.1094, 284.0344, 61.9891 Kaempferol-3-O-β-robinobinoside [13]
26 7.832 C27H30O15 [M-H] 594.1606 594.1585 3.56 387.1094, 284.0344, 61.9891 Kaempferol-3-O-rutinoside [11]
27 8.083 C21H20O11 [M-H] 448.1026 448.1006 4.66 284.0341, 61.9894 Kaempferol-3-O-β-d-galactopyranoside [16]
28 8.493 C15H20O3 [M-H] 248.1427 248.1412 6.00   Arteannuin B [17]
29 8.903 C36H38O20 [M-H] 790.1983 790.1956 3.42 609.1483, 473.1289, 379.1785, 127.0408 2'''-syringylrutin [18]
30 9.635 C12H20O5 [M-H] 244.1327 244.1311 6.47 207.1044, 71.0506 (E)-4-Hydroxy-dodec-2-enedioic acid [1]
31 9.693 C21H32O8 [M+COOH] 412.2116 412.2097 4.67 327.1466, 61.9893 7α(H)-Eudesmane-4,11(12)-diene-3-one-2β-hydroxy-13-β-D-glucopyranoside [12]
32 10.16 C17H30O3 [M+COOH] 282.2207 282.2195 4.37   (-)-(1S*,2S*,3R*)-3-Ethoxycupar-5-ene-1,2-diol [1]
33 10.191 C15H10O7 [M-H] 302.0441 302.0427 4.93 151.0046 quercetin [19]
34 10.308 C30H26O13 [M-H] 594.1395 594.1373 3.66 447.0934, 285.0418, 145.0305 tiliroside [16]
35 10.542 C30H26O13 [M-H] 594.1396 594.1373 3.84 447.0630, 285.0417, 145.0304 Kaempferol-3-O-( 6''-O-cis-p-coumaroyl) -β-d-glucopyranoside [11, 18]
36 11.216 C15H10O6 [M-H] 286.0493 286.0477 5.49 65.0044 Kaempferol [20]
37 11.333 C10H18O2 [M+COOH] 170.1319 170.1307 6.98 153.1285, 68.9956 2,6-dimethyl-2E,7-octadiene-1,6-diol [16]
38 11.45 C15H10O5 [M+COOCH3] 270.0545 270.0528 6.24   Apigenin [11]
39 12.036 C13H16O [M+COOCH3] 188.1192 188.1201 -5.09 185.9999, 75.0097 2-(1-Oxopentyl)-benzoic acid methyl ester [16]
40 12.241 C15H30O2 [M+COOH] 242.2261 242.2246 6.09   Methyl tetradecanoate [16]
41 12.563 C16H12O5 [M-H] 284.0698 284.0685 4.58 268.0395, 117.0356 Wogonin [20]
42 13.244 C16H12O5 [M-H] 284.0700 284.0685 5.51 268.0395, 117.0356 4',5-Dihydroxy-7-methoxyflavone [18]
43 13.444 C15H10O4 [M+COOH] 254.0593 254.0579 5.61 284.0342, 133.0305 Daidzein [18]
44 13.978 C21H32O6 [M+COOH] 380.2201 380.2199 0.50 263.1668, 61.9892 (-)-(5S,7R,8R,9R,10S,13S,15R)-7-hydroxy-15-methoxy-9,13;15,16-diepoxylabdan-6,16-dione [1]
45 15.502 C15H24O4 [M-H] 268.1687 268.1675 4.72   7α(H),10α-eudesm-4-en-3one-2β,11,12-triol [14]
46 18.29 C20H28O4 [M+COOCH3] 332.1981 332.1988 -2.01   (-)-3α-Acetoxy-6β-hydroxy-15,16-dinorlabd-8(9)-ene-13-yne-7-one [18]
47 19.769 C30H48O4 [M-H] 472.3571 472.3553 3.80 409.3488, 171.1035, 61.9893 Messagenic acid [21]
48 19.881 C29H46O2 [M+COOH] 426.3516 426.3498 4.25 409.3488, 171.1035, 61.9893 (24S)-Stigmast-4,28-diene-24-ol-3-one [21]
49 20.276 C20H40O [M+COOCH3] 296.3097 296.3079 6.14   Phytol [21]