TABLE 1.
Identification of the chemical components of the P-A drug pair.
| No | RT (min) | Identification | Formula | PPM | Calculated mass | Measured mass | Selected ion | Fragmentation | Source |
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1.25 | Histidine Zhu et al. (2022) | C6H9N3O2 | 4.5 | 156.0767 | 156.0774 | [M + H]+ | 110.0710, 156.0782 Zhu et al., (2022) | A |
| 2 | 1.25 | L(+)-Arginine Zhu et al. (2022) | C6H14N4O2 | 0.5 | 175.1044 | 175.1045 | [M + H]+ | 116.0747,175.1296 Zhu et al. (2022) | A |
| 3 | 1.27 | Arbutin Wu et al. (2021) | C12H16O7 | −3.4 | 273.08232 | 273.08139 | [M + H]+ | 123.0469 Hu et al. (2022) | P |
| 4 | 1.32 | Glutamic acid Zhu et al. (2022) | C5H9NO4 | 0.4 | 148.04589 | 148.04594 | [M + H]+ | 84.0446, 102.0521, 130.0543 Zhu et al. (2022) | A |
| 5 | 1.38 | Proline Dong and Chen (2016) | C5H9NO2 | 0 | 116.05606 | 116.05606 | [M + H]+ | 70.0643 Li et al. (2022) | A |
| 6 | 2.3 | Adenosine Zhu et al. (2022) | C10H13N5O4 | −0.2 | 266.08946 | 266.08941 | [M-H]- | 134.0467 Zhu et al. (2022) | A |
| 7 | 2.62 | Amber acid Ma et al. (2022) | C4H6O4 | 0.8 | 117.01933 | 117.01943 | [M-H]- | 117.0229 Liu et al. (2022a) | A |
| 8 | 3.03 | Guanosine Zhu et al. (2022) | C10H13N5O5 | −0.1 | 282.0844 | 282.08438 | [M-H]- | 150.0422, 133.0152, 282.0842 Zhu et al. (2022) | A |
| 9a | 3.62 | Gallic acid Zou et al. (2022) | C7H6O5 | 1.1 | 169.01425 | 169.01443 | [M-H]- | 169.0142, 125.0242 Zhu et al. (2022) | P |
| 10 | 11.33 | L-Tryptophan Ma et al. (2022) | C11H12N2O2 | 1.8 | 203.0826 | 203.08296 | [M-H]- | 116.0510, 142.0665, 203.0835 Liu et al. (2022a) | A |
| 11 | 11.37 | Propyl gallate Ruan et al. (2003) | C10H12O5 | 6.2 | 213.0757 | 213.077 | [M + H]+ | 107.0876 Hu et al. (2022) | P |
| 12a | 13.08 | Chlorogenic acid Zhu et al. (2022); Zou et al. (2022) | C16H18O9 | −1.1 | 353.08782 | 353.08741 | [M-H]- | 135.0513, 173.0432, 191.0564 Liu et al. (2022a) | P-A |
| 13 | 13.29 | Catechin Zou et al., (2022) | C15H14O6 | 0.3 | 289.07176 | 289.07185 | [M-H]- | 109.0304, 123.0458, 137.0229, 245.0824 Yang et al. (2023) | P |
| 14a | 14.56 | Caffeic acid Zhu et al. (2022) | C9H8O4 | 1.4 | 179.03498 | 179.03523 | [M-H]- | 135.0454 Zhu et al. (2022) | A |
| 15a | 14.69 | Vanillic acid Liu et al. (2017); Wu et al. (2021) | C8H8O4 | 1.6 | 167.03498 | 167.03524 | [M-H]- | 167.0379, 123.0455 Liu et al. (2022a) | P-A |
| 16 | 15.33 | Protocatechuic acid Liu et al., (2017); Liu et al. (2022b) | C7H6O4 | 1.2 | 153.01933 | 153.01952 | [M-H]- | 109.0291 Li et al. (2022) | P-A |
| 17 | 17.88 | Fraxetin Zou et al. (2022) | C10H8O5 | 3.6 | 207.02989 | 207.03063 | [M-H]- | 207.1382, 192.0056 Zou et al. (2022) | P |
| 18 | 19.62 | 7-Hydroxycoumarin Liu et al. (2022c) | C9H6O3 | 3 | 163.0389 | 163.0394 | [M + H]+ | 117.0368, 135.0482, 163.0424 Liu et al. (2022c) | A |
| 19a | 19.69 | Ethyl gallate Zou et al. (2022) | C9H10O5 | 0.6 | 197.04555 | 197.04568 | [M-H]- | 169.0129, 124.0178, 125.0238 Liu et al. (2022b) | P |
| 20a | 19.74 | Oxypaeoniflorin Zou et al. (2022) | C23H28O12 | −1.3 | 495.1508 | 495.15017 | [M-H]- | 137.0245, 165.0555, 465.1396 Liu et al. (2022b) | P |
| 21a | 19.75 | Paeoniflorin Zou et al. (2022) | C23H28O11.HCOOH | −1.5 | 525.16136 | 525.16059 | [M + HCOO]- | 121.0300, 165.0579, 327.1095 Liu et al. (2022b) | P |
| 22a | 19.75 | Albiflorin Hu et al. (2022) | C23H28O11 | −1.9 | 479.15587 | 479.15496 | [M-H]- | 121.0307, 479.1563 Liu et al. (2022b) | P |
| 23a | 21.73 | Ferulic acid Ruan et al. (2003) | C10H10O4 | 1.8 | 193.05063 | 193.05097 | [M-H]- | 178.0275, 149.0607, 134.0374 Liu et al. (2022b) | A |
| 24 | 22.74 | Ellagic acid Liu et al. (2017) | C14H6O8 | −0.7 | 300.99898 | 300.99878 | [M-H]- | 283.9981, 245.0091, 229.0142 Yang et al. (2023) | P |
| 25 | 24.23 | Benzoic acid Wu et al. (2021) | C7H6O2 | 1.7 | 121.0295 | 121.0297 | [M-H]- | 121.0321 Yang et al. (2023) | A |
| 26a | 26.32 | 1,2,3,4,6-Pentagalloylglucose Zhu et al. (2022) | C41H32O26 | −1 | 939.11089 | 939.10998 | [M-H]- | 769.095 Yang et al. (2023) | P |
| 27 | 28.72 | 3,5-Di-O-caffeoylquinic acid Zhu et al. (2022) | C25H24O12 | 0.4 | 515.11949 | 515.11967 | [M-H]- | 191.0568, 353.0872, 515.1222 Zhu et al. (2022) | A |
| 28a | 29.32 | Paeonol Zou et al. (2022) | C9H10O3 | 1.2 | 165.05571 | 165.05591 | [M-H]- | 165.0611 Yang et al. (2023) | P |
| 29a | 29.65 | Benzoyloxypaeoniflorin Liu et al. (2022b) | C30H32O13 | −0.4 | 599.17699 | 599.17675 | [M-H]- | 137.0256, 121.0326 Yang et al. (2023) | P |
| 30 | 29.74 | Ethyl caffeate Zhu (2018) | C11H12O4 | 0.7 | 207.06629 | 277.06648 | [M-H]- | 207.0649 Zou et al. (2022) | A |
| 31 | 30.5 | Quercetin Li et al. (2022) | C15H10O7 | −0.4 | 301.03539 | 301.03526 | [M-H]- | 301.1855, 239.0387 Zhu et al. (2022) | P |
| 32a | 30.83 | Senkyunolide I Zou et al. (2022) | C12H16O4 | 7.5 | 225.1121 | 225.1138 | [M + H]+ | 161.0940, 165.0513, 179.1040, 189.0901, 207.1020 Li et al. (2022) | A |
| 33a | 31.01 | Benzoylpaeoniflorin Zou et al. (2022) | C30H32O12 | −0.7 | 583.18212 | 583.18168 | [M-H]- | 583.1844, 553.1727, 431.1323, 165.0554, 121.0303 Yang et al. (2023) | P |
| 34 | 31.49 | Naringenin Wu et al. (2021) | C15H12O5 | 0.8 | 271.0612 | 271.06141 | [M-H]- | 151.0037, 119.0510 Liu et al. (2022a) | P |
| 35 | 31.49 | Baicalein You et al. (2020) | C15H10O5 | 4.8 | 271.0601 | 271.0614 | [M + H]+ | 253.0498 Zhu et al. (2022) | P |
| 36 | 31.73 | Isorhamnetin Li et al. (2022) | C16H12O7 | −0.7 | 315.05101 | 315.05079 | [M-H]- | 151.0024, 300.0253 Li et al. (2022) | P |
| 37 | 32.99 | Senkyunolide F Yang et al. (2022) | C12H14O3 | 2.7 | 205.08702 | 205.08758 | [M-H]- | 161.0962, 205.0865 Yang et al. (2022) | A |
| 38 | 33.53 | Senkyunolide C Zhu et al. (2022) | C12H12O3 | 2.5 | 203.07137 | 203.07188 | [M-H]- | 145.0296, 173.0247, 203.0718 Zhu et al. (2022) | A |
| 39a | 35.4 | Ligustilide Zhu et al. (2022) | C12H14O2 | 1.3 | 189.0921 | 189.09235 | [M-H]- | 161.0917, 189.0991 Zhu et al. (2022) | A |
| 40a | 35.4 | 3-Butyl-phthalide Zhu et al. (2022) | C12H14O2 | 1.3 | 189.0921 | 189.0924 | [M-H]- | 143.0464, 161.0970, 171.0769, 189.0940 Zhu et al. (2022) | A |
| 41 | 39.92 | Linoleic acid Liu et al. (2022c) | C18H32O2 | −0.1 | 279.23296 | 279.23293 | [M-H]- | 279.2335 Liu et al. (2022c) | A |
Notes: a, the compounds confirmed by comparison with the reference standards; P, paeoniae radix rubra; A, angelicae sinensis radix; P-A, Paeoniae radix rubra–Angelicae sinensis radix.