No. RT (min) Compound names Molecular
formula 		Expected neutral mass (Da) Observed neutral mass (Da) QTOF/MS
(ESI-) m/z 		Mass accuracy (ppm) Adducts
1 0.48 20-O-vanilloyl-kidjoranin C38H46O10 662.3091 662.3075 707.3057 -2.3 +HCOO
2 0.48 Geniposide C17H24O10 388.1369 388.1368 433.135 -0.36 +HCOO
3 0.48 Qingyangshengenin C28H36O8 500.241 500.24 545.2382 -1.79 +HCOO
4 0.53 Conduritol F C6H10O4 146.0579 146.0583 191.0565 2.23 +HCOO
5 0.68 Succinic acid C4H6O4 118.0266 118.027 117.02 1.18 -H
6 0.84 Cynanoneside B C14H18O8 314.1002 314.1002 313.0929 -0.03 -H
7 1.76 p-hydroxyacetophenone C8H8C2 136.0524 136.0524 135.0452 0 -H
8 1.82 Acetovanillone C9H10O3 166.063 166.0629 165.0556 -0.44 -H
9 2.03 Resacetophenone C8H8O3 152.0473 152.0472 151.0399 -0.98 -H
10 2.14 Cynandione A C16H14O6 302.079 302.079 301.0718 -0.03 -H
11 2.14 Scopoletin C10H8O4 192.0423 192.0409 191.0336 -7.35 -H
12 2.6 Penupogenin​ C30H40O7 512.2774 512.2773 511.27 -0.25 -H
13 2.81 Cynanchone A C17H16O6 316.0947 316.0947 315.0874 0.03 -H
14 2.83 Cynauricoside H C47H76O18 928.5032 928.5058 973.504 2.66 +HCOO
15 3.39 Cynauricoside F C54H88C21 1072.5818 1072.5823 1117.5805 0.45 +HCOO
16 4.42 Kidjoranin C30H38O7 510.2618 510.2664 555.2646 8.38 +HCOO
17 4.68 Cyanoauriculoside A C72H110O30 1454.7082 1454.7078 1499.706 -0.27 +HCOO
18 4.78 Caudatin C28H42O7 490.2931 490.2932 535.2914 0.25 +HCOO
19 4.81 Cynanauriculoside E C60H96C26 1232.619 1232.619 1277.6172 -0.01 +HCOO
20 4.83 Wilfoside K 1GG C70H106C29 1410.682 1410.682 1455.6802 0 +HCOO
21 4.93 Otophylloside L C61H98C26 1246.6346 1246.6328 1291.631 -1.42 +HCOO
22 4.94 Caudatin 3-O-β-D-digitoxopyranoside C34H52O10 620.356 620.3561 665.3543 0.12 +HCOO
23 4.94 Cynanauriculoside D C61H92C27 1256.5826 1256.5828 1301.581 0.18 +HCOO
24 4.99 Cynauricoside E C58H92C23 1156.6029 1156.6019 1201.6001 -0.83 +HCOO
25 5.08 Wilfoside E C62H94C23 1206.6186 1206.6175 1205.6102 -0.92 -H
26 5.1 Wilfoside C 1GG C68H110C29 1390.7133 1390.7132 1435.7114 -0.06 +HCOO
27 5.12 Deacylmetaplexigenin C21H32O6 380.2199 380.2194 379.2121 -1.23 -H
28 5.21 Wilfoside A C50H67NO14 905.4562 905.4563 950.4545 0.17 +HCOO
29 5.3 Cynauriculoside A C70H108C24 1332.7231 1332.7209 1377.7191 -1.59 +HCOO
30 5.34 Cynauricoside I C49H78O19 970.5137 970.5143 969.507 0.57 -H
31 5.4 Cynauricoside C C65H96C23 1244.6342 1244.6347 1289.6329 0.36 +HCOO
32 5.45 Wilfoside G C60H88C20 1128.5869 1128.587 1173.5852 0.1 +HCOO
33 5.46 Auriculoside B C61H98C24 1214.6448 1214.6455 1259.6437 0.54 +HCOO
34 5.46 Cynandione D C32H24O10 568.1369 568.1372 567.1299 0.44 -H
35 5.53 Wilfoside D 1N C56H84O19 1060.5607 1060.5605 1105.5587 -0.19 +HCOO
36 5.57 Caudatin 3-O-β-D-cymaropyranoside C35H54O10 634.3717 634.3719 679.3701 0.36 +HCOO
37 5.57 Cynanauriculoside II C77H118O30 1522.7708 1522.7725 1567.7707 1.11 +HCOO
38 5.59 Wilfoside H C53H76O17 984.5083 984.5082 1029.5064 -0.07 +HCOO
39 5.6 Cyanoauriculoside B C66H100C25 1292.6554 1292.6542 1291.6469 -0.89 -H
40 5.65 Cynauricoside A C51H74O16 942.4977 942.4977 987.4959 0.05 +HCOO
41 5.68 Cynauricoside B C63H94C22 1202.6237 1202.624 1247.6222 0.25 +HCOO
42 5.69 Cynanauriculoside F C60H90C20 1130.6025 1130.6018 1175.6 -0.62 +HCOO
43 5.71 Wilfoside B C48H70O14 870.4766 870.4804 915.4786 4.24 +HCOO
44 5.78 Wilfoside K1N C58H86O19 1086.5763 1086.5751 1131.5733 -1.06 +HCOO
45 5.88 Wilfoside D C55H82C20 1062.5399 1062.5396 1107.5379 -0.27 +HCOO
46 5.9 Cyanoauriculoside C C62H94C22 1190.6237 1190.623 1189.6157 -0.57 -H
47 5.98 Cynauricoside G C56H90C22 1114.5924 1114.5928 1113.5855 0.34 -H
48 5.99 Wilfoside C1G C62H100C24 1228.6605 1228.6604 1227.6531 -0.08 -H
49 6.04 Kidjoranin 3-O-β-D-digitoxopyranoside C36H48O10 640.3247 640.3246 639.3173 -0.21 -H
50 6.05 Cynanauriculoside I C76H116O30 1508.7551 1508.7555 1553.7537 0.2 +HCOO
51 6.14 WilfosideC1 N C56H90O19 1066.6076 1066.6073 1111.6055 -0.34 +HCOO
52 6.64 Wilfoside F C62H100C22 1196.6706 1196.671 1241.6692 0.33 +HCOO
53 7.17 Daucosterol C35H60O6 576.439 576.4387 621.4369 -0.41 +HCOO
54 7.58 9,​12,​15-​Octadecatrienoic acid C18H30C2 278.2246 278.2245 277.2172 -0.23 -H
55 8.32 Metaplexigenin C23H34O7 422.2305 422.2308 421.2235 0.83 -H
56 8.33 Linoleic acid C18H32C2 280.2402 280.2402 279.233 -0.01 -H
57 9.09 3-O-methyl-caudatin C29H44O7 504.3087 504.3078 549.306 -1.72 +HCOO
58 9.11 Hexadecanoic acid C16H32C2 256.2402 256.2402 255.233 -0.01 -H
59 9.19 Oleic acid C18H34C2 282.2559 282.2559 281.2486 0.04 -H
60 9.6 Sarcostin C21H34O6 382.2355 382.2346 381.2274 -2.37 -H
61 9.89 Gagaminine C36H43NO8 617.2989 617.2996 616.2923 1.22 -H
62 10.17 Octadecanoic acid C18H36C2 284.2715 284.2716 283.2643 0.15 -H
63 10.49 20-O-salicyl-kidjoranin C37H44O9 632.2985 632.299 631.2917 0.71 -H
64 10.93 Wilfoside C C48H70O17 918.4613 918.4611 917.4538 -0.21 -H
Table 1: The in-house library of various metabolites in CW and CA.