Table 2 Compounds identified from aerial part and root of three Bupleurum species

1

Kaempferol-3-O-glucopyranoside-7-O-rhamnopyranoside

C₂₇H₃₀O₁₅

593.1537 [M-H]⁻ (4.2)

431.1086 [M-H-(Glc-H₂O)]⁻, 285.0458 [M-H-(Glc-H₂O)-(Rha-H₂O)]⁻

+

+

2

Rutin

C₂₇H₃₀O₁₆

609.1439 [M-H]⁻ (−3.61)

1219.3206 [2 M–H]⁻, 300.0334 [M-H-(Glc-H₂O)-(Rha-H₂O)]⁻

+

+

+

+

+

+

3

Isoquercitrin

C₂₁H₂₀O₁₂

463.0871 [M-H]⁻ (−2.4)

300.2900 [M-H-(Glc-H₂O)]⁻

+

+

+

+

+

4

Kaempferitrin

C₂₇H₃₀O₁₄

577.1589 [M-H]⁻ (4.5)

431.1079 [M-H-(Rha-H₂O)]⁻,

285.0477 [M-H-2(Rha-H₂O)]⁻

+

+

+

5

Quercetin 3′-glucoside-7-acetat

C₂₃H₂₂O₁₃

505.0992 [M-H]⁻ (−0.8)

300.0311 [M-2H-Acetyl-(Glc-H₂O)]⁻

+

+

6

Quercetin 3,7-diglucoside

C₂₇H₃₀O₁₇

625.1433 [M-H]⁻ (3.7)

463.1016 [M-H-(Glc-H₂O)]⁻

+

+

7

Quercetin 4′-glucoside

C₂₁H₂₀O₁₂

463.0884 [M-H]⁻ (0.4)

300.283 [M-H-(Glc-H₂O)]-

+

8

Unknown

C₄₂H₆₆O₁₅

809.4367 [M-H]⁻ (4.7)

855.4347 [M + HCOO]⁻ (−4.3)

647.3920 [M-H-(Glc-H₂O)]⁻

+

+

9

Rotundifolioside I/Rotundioside O

C₄₇H₇₆O₁₆

895.5017 [M-H]⁻ (−4.9)

/

+

10

Rotundioside N

C₄₈H₇₈O₁₈

941.5142 [M-H]⁻ (2.87)

987.5146 [M + HCOO]⁻ (−2.43)

633.4307 [M-H-(Glc-H₂O)-(Fuc-H₂O)]⁻

+

11

Hydroxy-SSa

C₄₂H₇₀O₁₄

797.4646 [M-H]⁻ (−5.9)

843.4705 [M + HCOO]⁻ (−5.1)

635.4320 [M-H-(Glc-H₂O)]⁻

+

12

Hydroxy-SSd

C₄₂H₇₀O₁₄

797.4656 [M-H]⁻ (−4.6))

843.4711 [M + HCOO]⁻ (−4.4)

635.4365 [M-H-(Glc-H₂O)]⁻

+

+

13

Rotundioside W

C₄₈H₇₈O₁₈

941.5195 [M-H]⁻ (8.5)

987.5156 [M + HCOO]⁻ (−1.4)

796.4688 [M-H- (Rha-H₂O)]⁻

+

14

Acetyl-hydroxy-SSa

C₄₄H₇₂O₁₅

839.4793 [M-H]⁻ (−0.6)

885.4824 [M + HCOO]⁻ (−3.28))

797.4801 [M-H-Acetyl]⁻;

635.4276 [M-H-Acetyl-(Glc-H₂O)]⁻

+

15

Acetyl-hydroxy-SSd

C₄₄H₇₂O₁₅

839.4777 [M-H]⁻ (−2.5)

885.4822 [M + HCOO]⁻ (−3.5)

797.4856 [M-H-Acetyl]⁻;

635.4268 [M-H-Acetyl-(Glc-H₂O)]⁻

+

16

Malonyl-acetyl-hydroxy-SSa/Malonyl-acetyl-hydroxy-SSd

C₄₅H₇₂O₁₇

883.4663 [M-H]⁻ (−3.9)

797.4801 [M-H-Malonyl-Acetyl]⁻;

635.4276 [M-H-Malonyl-Acetyl- (Glc-H₂O)]⁻

+

+

17

Malonyl-SSn

C₅₁H₈₀O₂₁

1027.5194 [M-H]⁻ (6.21)

985.5383 [M-H-Acetyl]⁻,

941.5287 [M-H-Acetyl-CO₂]⁻

+

18

Unknown

C₅₁H₉₀O₂₆

1117.5640 [M-H]⁻ (−0.7)

955.5135 [M-H-(Glc-H₂O)]⁻

+

19

Unknown

C₅₁H₉₀O₂₆

1117.5654 [M-H]⁻ (−0.5)

955.5135 [M-H-(Glc-H₂O)]⁻

+

20

SSc

C₄₈H₇₈O₁₇

925.5168 [M-H]⁻ (0.2)

971.5208 [M + HCOO]⁻ (1.3)

779.4734 [M-H-(Rha-H₂O)]⁻

+

+

+

+

21

SSf

C₄₈H₈₀O₁₇

927.5313 [M-H]⁻ (1.1)

973.5376 [M + HCOO]⁻ (0.2)

781.4895 [M-H-(Rha-H₂O)]⁻

+

+

+

+

22

Malonyl-Ssc

C₅₁H₈₀O₂₀

1011.5162 [M-H]⁻ (−0.8)

967.5447 [M-H-CO₂]⁻, 779.4838 [M-H-Malonyl-(Rha-H₂O)]⁻

+

+

+

+

23

Malonyl-Ssf

C₅₁H₈₂O₂₀

1013.5322 [M-H]⁻ (−0.5)

969.5611 [M-H-CO₂]⁻,

927.5527 [M-H- Malonyl]⁻,

781.4795 [M-H-Malonyl-(Rha-H₂O)]⁻,

765.4884 [M-H-Malonyl-(Glc-H₂O)]⁻

+

+

24

Malonyl-acetyl-rotundifolioside B

C₅₂H₈₂O₂₁

1041.5205 [M-H]⁻ (−6.8)

997.5215 [M-H-CO₂]⁻,

835.4661 [M-H-CO₂-(Glc-H₂O)]⁻

+

25

SSb3 / SSb4

C₄₃H₇₂O₁₄

811.4847 [M-H]⁻ (−0.3)

857.4985 [M + HCOO]⁻ (0.9)

649.4344 [M-H-(Glc-H₂O)]⁻

+

26

SSn

C₄₈H₇₈O₁₈

941.5196 [M-H]⁻ (0.8)

987.5127 [M + HCOO]⁻ (0.4)

779.4722 [M-H-(Glc-H₂O)]⁻

+

27

Malonyl-SSb3 / SSb4

C₄₆H₇₄O₁₇

897.4823 [M-H]⁻ (3.3)

853.5090 [M-H-CO₂]⁻,

811.5024 [M-H- Malonyl]⁻,

649.4453 [M-H-Malonyl-(Glc-H₂O)]⁻

+

28

SSa

C₄₂H₆₈O₁₃

779.4558 [M-H]⁻ (−0.4)

825.4629 [M + HCOO]⁻ (−0.2)

617.4186 [M-H-(Glc-H₂O)]⁻

+

+

+

+

29

Acetyl-SSa

C₄₄H₇₀O₁₄

821.4668 [M-H]⁻ (−3.0)

867.4713 [M + HCOO]⁻ (−4.0)

779.4742 [M-H-Acetyl]⁻,

617.4236 [M-H-Acetyl-(Glc-H₂O)]⁻

+

+

+

30

Acetyl-SSa

C₄₄H₇₀O₁₄

821.4660 [M-H]⁻ (−4.0)

867.4718 [M + HCOO]⁻ (−3.4)

779.4746 [M-H-Acetyl]⁻,

617.4209 [M-H-Acetyl-(Glc-H₂O)]⁻

+

+

+

31

Acetyl-SSa

C₄₄H₇₀O₁₄

821.4649 [M-H]⁻ (−5.3)

867.4714 [M + HCOO]⁻ (−3.9)

779.4752 [M-H-Acetyl]⁻,

617.4177 [M-H-Acetyl-(Glc-H₂O)]⁻

+

+

+

32

Malonyl-SSa

C₄₅H₇₀O₁₆

865.4576 [M-H]⁻ (−1.7)

821.4851 [M-H-CO₂]⁻,

779.4747 [M-H- Malonyl]⁻,

617.4182 [M-H- Malonyl-(Glc-H₂O)]⁻

+

+

+

+

33

Acetyl-SSa

C₄₄H₇₀O₁₄

821.4657 [M-H]⁻ (−4.4)

867.4713 [M + HCOO]⁻ (−4.0)

779.4746 [M-H-Acetyl]⁻,

617.4188 [M-H-Acetyl-(Glc-H₂O)]⁻

+

+

+

34

Dimalonyl-SSa

C₅₂H₇₂O₁₆

951.4765 [M-H]⁻ (1.8)

907.4863 [M-H-CO₂]⁻,

779.4687 [M-H-2 Malonyl]⁻,

617.4188 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

35

Dimalonyl-SSa

C₅₂H₇₂O₁₆

951.4771 [M-H]⁻ (2.4)

907.4873 [M-H-CO₂]⁻,

779.4757 [M-H-2 Malonyl]⁻,

617.4244 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

36

Dimalonyl-SSa

C₅₂H₇₂O₁₆

907.4874 [M-H-CO₂]⁻ (2.8)

779.4717 [M-H-2 Malonyl]⁻,

617.4192 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

37

Dimalonyl-SSa

C₅₂H₇₂O₁₆

907.4880 [M-H-CO₂]⁻ (3.4)

779.4764 [M-H-2 Malonyl]⁻,

617.4199 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

38

Dimalonyl-SSa

C₅₂H₇₂O₁₆

907.4865 [M-H-CO₂]⁻ (1.8)

779.4799 [M-H-2 Malonyl]⁻, 617.4156 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

39

Dimalonyl-acetyl-SSa

C₅₄H₇₄O₁₇

993.4864 [M-H]⁻ (1.1)

949.4979 [M-H-CO₂]⁻,

864.5019 [M-2H-Malonyl-Acetyl]⁻,

821.4803 [M-2Malonyl]⁻,

761.4609 [M-H-Malonyl-(Fuc-H₂O)]⁻

+

+

40

SSs

C₅₉H₇₄O₁₀

941.5269 [M-H]⁻ (6.4)

987.5245 [M + HCOO]⁻ (−1.9)

780.4802 [M-(Glc-H₂O)]⁻

617.4202 [M-H-2(Glc-H₂O)]⁻

+

41

Dimalonyl-SSa / SSd

C₅₂H₇₂O₁₆

907.4865 [M-H-CO₂]⁻ (1.8)

779.4799 [M-H-2 Malonyl]⁻,

617.4156 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

42

Malonyl-SSe

C₄₅H₇₀O₁₅

849.4689 [M-H]⁻ (5.5)

805.4903 [M-H-CO₂]⁻,

763.4800 [M-H-Malonyl]⁻,

643.4376 [M-H-CO-(Glc-H₂O)]⁻

601.4253 [M-H-Malonyl-(Glc-H₂O)]⁻

+

+

+

43

SSd

C₄₂H₆₈O₁₃

779.4547 [M-H]⁻ (−5.1)

825.4606 [M + HCOO]⁻ (−4.4)

617.4186 [M-H-(Glc-H₂O)]⁻

+

+

+

+

44

Acetyl-SSd

C₄₄H₇₀O₁₄

821.4653 [M-H]⁻ (−4.9)

867.4756 [M + HCOO]⁻ (0.9)

779.4739 [M-H-Acetyl]⁻,

617.4196 [M-H-Acetyl-(Glc-H₂O)]⁻

+

+

+

45

Malonyl-SSd

C₄₅H₇₀O₁₆

865.4571 [M-H]⁻ (−2.3)

821.4859 [M-H-CO₂]⁻,

779.4716 [M-H- Malonyl]⁻,

617.4199 [M-H- Malonyl-(Glc-H₂O)]⁻

+

+

+

+

46

Acetyl-SSd

C₄₄H₇₀O₁₄

821.4648 [M-H]⁻ (−5.5)

867.4722 [M + HCOO]⁻ (−3.0)

779.4745 [M-H-Acetyl]⁻,

617.4238 [M-H-Acetyl-(Glc-H₂O)]⁻

+

+

+

+

47

Acetyl-SSd

C₄₄H₇₀O₁₄

821.4671 [M-H]⁻ (−2.7)

867.4717 [M + HCOO]⁻ (−3.6)

779.4723 [M-H-Acetyl]⁻,

617.4218 [M-H-Acetyl-(Glc-H₂O)]⁻

+

+

+

48

Dimalonyl-SSd

C₅₂H₇₂O₁₆

951.4771 [M-H]⁻ (2.4)

907.4859 [M-H-CO₂]⁻,

821.4865[M-H- Malonyl-CO₂]⁻,

779.4799 [M-H-2 Malonyl]⁻,

617.4156 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

49

Dimalonyl-SSd

C₅₂H₇₂O₁₆

907.4863 [M-H-CO₂]⁻ (1.5)

821.4924[M-H- Malonyl-CO₂]⁻,

779.4829 [M-H-2 Malonyl]⁻,

617.4177 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

50

Dimalonyl-SSd

C₅₂H₇₂O₁₆

907.4873 [M-H-CO₂]⁻ (2.6)

821.4856 [M-H- Malonyl-CO₂]⁻,

779.4761 [M-H-2 Malonyl]⁻,

617.4191 [M-H-2 Malonyl-(Glc-H₂O)]⁻

+

+

+

+

51

Dimalonyl-acetyl-SSd

C₅₄H₇₄O₁₇

993.4828 [M-H]⁻ (−2.5)

949.4978 [M-H-CO₂]⁻,

821.4838 [M-2Malonyl]⁻

+

+

52

Dimalonyl-acetyl-SSd

C₅₄H₇₄O₁₇

993.4896 [M-H]⁻ (4.0)

949.4976 [M-H-CO₂]⁻,

864.5027 [M-2H-Malonyl-Acetyl]⁻,

821.4860 [M-2Malonyl]⁻,

761.4615 [M-H-Malonyl-(Fuc-H₂O)]⁻,

+

+

+

53

Malonyl-diacetyl-SSd

C₅₃H₇₃O₁₅

949.4971 [M-H]⁻ (1.7)

863.5013 [M-H-Malonyl]⁻,

779.4689 [M-H-Malonyl-2Acetyl]⁻

+

+

54

Isorhamnetin-3-O-rutinoside

C₂₈H₃₂O₁₆

623.1651 [M-H]⁻ (5.3)

/

+

+

+

+

+

55

Quercetin-3-O-rhamnoside

C₂₁H₂₀O₁₁

447.0936 [M-H]⁻ (0.7)

300.0349 [M-H-(Rha-H₂O)]⁻

+

+

56

Quercetin 3-(6″-acetylglucoside)

C₂₃H₂₂O₁₃

505.0993 [M-H]⁻ (1.0)

300.0330 [M-2H-Acetyl-(Glc-H₂O)]⁻

+