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. 2022 Apr 19;27(9):2631.
doi: 10.3390/molecules27092631.

Systematic Screening of Chemical Constituents in the Traditional Chinese Medicine Arnebiae Radix by UHPLC-Q-Exactive Orbitrap Mass Spectrometry

Lian Zhu  1   2 , Shengjun Ma  1 , Kailin Li  2 , Pei Xiong  2 , Shihan Qin  2 , Wei Cai  2
Affiliations

Systematic Screening of Chemical Constituents in the Traditional Chinese Medicine Arnebiae Radix by UHPLC-Q-Exactive Orbitrap Mass Spectrometry

Lian Zhu et al. Molecules. .

Abstract

Arnebiae Radix (dried root of Arnebia euchroma (Royle) Johnst.) has been used in traditional Chinese medicine (TCM) to treat macular eruptions, measles, sore throat, carbuncles, burns, skin ulcers, and inflammation. Previous studies have shown that shikonins and shikonofurans are two of their main bioactive ingredients. However, systematic investigations of their constituents have rarely been conducted. It is necessary to establish a rapid and effective method to identify the chemical constituents of Arnebiae Radix. This will help to further improve the effective resource utilization rate of this plant. In this study, a rapid and effective UHPLC-Q-Exactive Orbitrap mass spectrometry method was established to simultaneously analyze chemical ingredients in Arnebiae Radix within a short period of time. Based on the results of a full scan MS, the MS2 database (mzVault and mzCloud), the diagnostic fragment ions, the retention time, and the bibliography, a total of 188 compounds were identified, with 114 of those being reported from Arnebiae Radix for the first time. The results of this study lay the foundation for obtaining a thorough understanding of the active ingredients in Arnebiae Radix and its quality control. This method may be widely used for the chemical characterization of different samples.

Keywords: Arnebiae Radix; UHPLC-Q-Exactive Orbitrap MS; chemical constituents; identification.

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Conflict of interest statement

All the authors declare that they have no conflict of interest.

Figures

Figure 1
Figure 1
Fragmentation routes of the reference standards: shikonin (A); acetylshikonin (B); salvianolic acid B (C); quercetin (D).
Figure 2
Figure 2
The high-resolution extracted ion chromatogram (HREIC) in 10 ppm for multiple compounds in Arnebiae Radix. (A) m/z 313.07176, 131.04621, 145.06186, 503.16175, 191.05611, 149.04554, 177.04046, 147.02989, 243.06225, 731.16175, 493.11402, 357.06159, 201.11323, 253.08701, 315.12379, 299.05611, 583.25620, 175.06119, 153.01933, 188.03531, 172.09791, 151.04006, 193.05063, 375.13100, 163.04006, 206.08226, 173.08193, 174.05605, 449.10893, 137.02441, 715.13045, 551.11949, 277.14453, 167.02106, 161.04554, 145.05063, 164.07170, 218.10339, 158.08226, 181.05063, 203.08260, 187.13396, 371.15001, 269.08193, 333.13436, 345.09797, 357.20713, 375.18131, 387.14492; (B) m/z 491.09837, 609.14610, 731.16175, 135.02989, 195.05102, 193.03537, 191.01972, 197.04554, 167.03498, 161.02441, 179.03498, 163.04006, 493.11402, 463.08819, 593.15119, 187.09758, 277.14453, 373.09289, 305.17583, 313.07176, 363.10854, 283.06119, 347.11362, 349.12927, 299.05611, 361.16566, 269.04554, 355.15509, 425.12419, 357.17074, 459.16605, 373.12927, 445.15040, 285.07684, 399.14492, 385.12927, 401.16057, 599.19227, 465.10384, 433.11402; (C) m/z 179.05611, 287.09249, 555.16605, 405.15549, 137.02441, 329.10306, 369.13436, 627.22357, 537.10384, 429.15549, 445.15040, 271.09758, 343.15509, 433.18679, 285.04046, 343.11871, 373.16566, 357.13436, 357.06159, 391.13984, 169.01424, 417.08271, 465.10384, 289.07176, 433.11402, 403.13984, 391.17622; (D) m/z 363.10854, 343.15509, 433.18679, 285.04046, 343.11871, 373.16566, 357.13436, 357.06159, 391.13984, 169.01424, 417.08271, 465.10384, 289.07176, 433.11402, 403.13984, 391.17622, 283.06119, 347.11362, 349.12927, 405.15549, 299.05611, 361.16566, 269.04554, 355.15509, 359.11362, 425.12419, 357.17074, 387.14492, 459.16605, 373.12927, 445.15040, 285.07684, 399.14492, 385.12927, 401.16057, 369.13436, 599.19227, 627.22357; (E) m/z 131.04621, 465.10384, 433.11402, 449.10893, 463.08819, 493.11402, 551.11949, 731.16175, 271.06119, 583.25620, 283.06119, 357.20713, 537.10384, 133.01424, 429.15549, 341.10893, 387.14492, 359.11362, 387.11441, 639.22357, 329.10306, 717.14610,359.07724; (F) m/z 609.18249, 301.03537, 357.17074, 271.09758, 369.13436, 313.07176, 131.04621, 145.06186, 503.16175, 191.05611, 149.04554, 177.04046, 147.02989, 243.06225, 731.16175, 493.11402, 357.06159, 201.11323, 253.08701, 315.12379, 299.05611 ((A–D,E,F) correspond to the EIC of Samples B, C, A, respectively).
Figure 2
Figure 2
The high-resolution extracted ion chromatogram (HREIC) in 10 ppm for multiple compounds in Arnebiae Radix. (A) m/z 313.07176, 131.04621, 145.06186, 503.16175, 191.05611, 149.04554, 177.04046, 147.02989, 243.06225, 731.16175, 493.11402, 357.06159, 201.11323, 253.08701, 315.12379, 299.05611, 583.25620, 175.06119, 153.01933, 188.03531, 172.09791, 151.04006, 193.05063, 375.13100, 163.04006, 206.08226, 173.08193, 174.05605, 449.10893, 137.02441, 715.13045, 551.11949, 277.14453, 167.02106, 161.04554, 145.05063, 164.07170, 218.10339, 158.08226, 181.05063, 203.08260, 187.13396, 371.15001, 269.08193, 333.13436, 345.09797, 357.20713, 375.18131, 387.14492; (B) m/z 491.09837, 609.14610, 731.16175, 135.02989, 195.05102, 193.03537, 191.01972, 197.04554, 167.03498, 161.02441, 179.03498, 163.04006, 493.11402, 463.08819, 593.15119, 187.09758, 277.14453, 373.09289, 305.17583, 313.07176, 363.10854, 283.06119, 347.11362, 349.12927, 299.05611, 361.16566, 269.04554, 355.15509, 425.12419, 357.17074, 459.16605, 373.12927, 445.15040, 285.07684, 399.14492, 385.12927, 401.16057, 599.19227, 465.10384, 433.11402; (C) m/z 179.05611, 287.09249, 555.16605, 405.15549, 137.02441, 329.10306, 369.13436, 627.22357, 537.10384, 429.15549, 445.15040, 271.09758, 343.15509, 433.18679, 285.04046, 343.11871, 373.16566, 357.13436, 357.06159, 391.13984, 169.01424, 417.08271, 465.10384, 289.07176, 433.11402, 403.13984, 391.17622; (D) m/z 363.10854, 343.15509, 433.18679, 285.04046, 343.11871, 373.16566, 357.13436, 357.06159, 391.13984, 169.01424, 417.08271, 465.10384, 289.07176, 433.11402, 403.13984, 391.17622, 283.06119, 347.11362, 349.12927, 405.15549, 299.05611, 361.16566, 269.04554, 355.15509, 359.11362, 425.12419, 357.17074, 387.14492, 459.16605, 373.12927, 445.15040, 285.07684, 399.14492, 385.12927, 401.16057, 369.13436, 599.19227, 627.22357; (E) m/z 131.04621, 465.10384, 433.11402, 449.10893, 463.08819, 493.11402, 551.11949, 731.16175, 271.06119, 583.25620, 283.06119, 357.20713, 537.10384, 133.01424, 429.15549, 341.10893, 387.14492, 359.11362, 387.11441, 639.22357, 329.10306, 717.14610,359.07724; (F) m/z 609.18249, 301.03537, 357.17074, 271.09758, 369.13436, 313.07176, 131.04621, 145.06186, 503.16175, 191.05611, 149.04554, 177.04046, 147.02989, 243.06225, 731.16175, 493.11402, 357.06159, 201.11323, 253.08701, 315.12379, 299.05611 ((A–D,E,F) correspond to the EIC of Samples B, C, A, respectively).
Figure 2
Figure 2
The high-resolution extracted ion chromatogram (HREIC) in 10 ppm for multiple compounds in Arnebiae Radix. (A) m/z 313.07176, 131.04621, 145.06186, 503.16175, 191.05611, 149.04554, 177.04046, 147.02989, 243.06225, 731.16175, 493.11402, 357.06159, 201.11323, 253.08701, 315.12379, 299.05611, 583.25620, 175.06119, 153.01933, 188.03531, 172.09791, 151.04006, 193.05063, 375.13100, 163.04006, 206.08226, 173.08193, 174.05605, 449.10893, 137.02441, 715.13045, 551.11949, 277.14453, 167.02106, 161.04554, 145.05063, 164.07170, 218.10339, 158.08226, 181.05063, 203.08260, 187.13396, 371.15001, 269.08193, 333.13436, 345.09797, 357.20713, 375.18131, 387.14492; (B) m/z 491.09837, 609.14610, 731.16175, 135.02989, 195.05102, 193.03537, 191.01972, 197.04554, 167.03498, 161.02441, 179.03498, 163.04006, 493.11402, 463.08819, 593.15119, 187.09758, 277.14453, 373.09289, 305.17583, 313.07176, 363.10854, 283.06119, 347.11362, 349.12927, 299.05611, 361.16566, 269.04554, 355.15509, 425.12419, 357.17074, 459.16605, 373.12927, 445.15040, 285.07684, 399.14492, 385.12927, 401.16057, 599.19227, 465.10384, 433.11402; (C) m/z 179.05611, 287.09249, 555.16605, 405.15549, 137.02441, 329.10306, 369.13436, 627.22357, 537.10384, 429.15549, 445.15040, 271.09758, 343.15509, 433.18679, 285.04046, 343.11871, 373.16566, 357.13436, 357.06159, 391.13984, 169.01424, 417.08271, 465.10384, 289.07176, 433.11402, 403.13984, 391.17622; (D) m/z 363.10854, 343.15509, 433.18679, 285.04046, 343.11871, 373.16566, 357.13436, 357.06159, 391.13984, 169.01424, 417.08271, 465.10384, 289.07176, 433.11402, 403.13984, 391.17622, 283.06119, 347.11362, 349.12927, 405.15549, 299.05611, 361.16566, 269.04554, 355.15509, 359.11362, 425.12419, 357.17074, 387.14492, 459.16605, 373.12927, 445.15040, 285.07684, 399.14492, 385.12927, 401.16057, 369.13436, 599.19227, 627.22357; (E) m/z 131.04621, 465.10384, 433.11402, 449.10893, 463.08819, 493.11402, 551.11949, 731.16175, 271.06119, 583.25620, 283.06119, 357.20713, 537.10384, 133.01424, 429.15549, 341.10893, 387.14492, 359.11362, 387.11441, 639.22357, 329.10306, 717.14610,359.07724; (F) m/z 609.18249, 301.03537, 357.17074, 271.09758, 369.13436, 313.07176, 131.04621, 145.06186, 503.16175, 191.05611, 149.04554, 177.04046, 147.02989, 243.06225, 731.16175, 493.11402, 357.06159, 201.11323, 253.08701, 315.12379, 299.05611 ((A–D,E,F) correspond to the EIC of Samples B, C, A, respectively).
Figure 3
Figure 3
Chemical structures of 7 different types of shikonin compounds found in Arnebiae Radix.
See this image and copyright information in PMC

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