Structural Characterization and Identification of Major Constituents in Jitai Tablets by High-Performance Liquid Chromatography/Diode-Array Detection Coupled with Electrospray Ionization Tandem Mass Spectrometry
Abstract
:1. Introduction
2. Results and Discussion
Peak No. | tR (min) | λmax (nm) | M.W | MS and MSn fragments (%) | Name | Origin | |
---|---|---|---|---|---|---|---|
MS + ( m/z) | MS − ( m/z) | ||||||
1 | 11.7 | 230, 406 | 485.3 | MS2[486]: 436(100), 404(44) | Mesaconine | 1 | |
MS3[486→436]: 404(100), 372(22), 293(21) | |||||||
2 | 13.4 | 228, 260, 294 | 154.1 | MS2[153]: 109(100) | Procatechuic acid | 2 | |
3 | 14.8 | 280, 288 | 198.1 | MS2[395]: 197(100), 179(2) | Danshensu a | 2 | |
4 | 15.5 | 276, 339 | 788.7 | MS2[787]: 625(100), 301(2), 463(3) | 6-Hydroxy kaempferol (3 × Glc/Gal) | 3 | |
5 | 16.0 | 266, 347 | 802.2 | MS2[801]: 625(100), 668(3), 463(3) | 6-Hydroxy kaempferol (2 × Glc + GluA) | 3 | |
MS3[801→625]: 463(100), 301(31) | |||||||
6 | 16.8 | 303.1 | MS2[304]: 156(78), 138(100), 110(22) | Scopolamine a | 12 | ||
7 | 17.7 | 256, 352 | 640.5 | MS2[639]: 463(100), 301(6) | Quercetin (Glc/Gal + GluA) | 3 | |
MS3[639→463]: 301(100), 271(10) | |||||||
8 | 18.0 | 295, 324 | 180.1 | MS2[180]: 163(100) | MS2[179]: 135(100) | Caffeic acid a | 2 |
9 | 18.4 | 225, 403 | 612.2 | MS2[611]: 491(100), 403(28), 473(7) | Hydroxysafflor yellow A a | 3 | |
10 | 18.8 | 457.1 | MS2[502]: 456(100), 323(8), | Amygdalin a | 11 | ||
MS3[502→456]: 323(100), 221(11), 179(8) | |||||||
11 | 19.1 | 256, 350 | 626.5 | MS2[625]: 463(100), 557(11), 577(10), 301(9) | Quercetin 2 × Glc/Gal | 3 | |
MS3[625→463]: 301(100), 254(2) | |||||||
12 | 19.8 | 280, 340 | 934.8 | MS2[933]: 771(100), 625(21) MS3[933→771]: 609(100), 301(7), 463(5) | 6-Hydroxy kaempferol (2 × Glc/Gal + Rut) | 3 | |
13 | 19.5 | 266, 340 | 640.1 | MS2[639]: 463(100), 571(38), MS3[639→463]: 301(100), 256(3) | 6-Hydroxy kaempferol (Glc/Gal + GluA) | 3 | |
14 | 21.0 | 276, 339 | 624.1 | MS2[623]: 447(100), MS3[623→477]: 285(100) | Kaempferol (Glc/Gal + GluA) | 3 | |
15 | 22.6 | 289.1 | MS2[290]: 221(100), 124(30) MS3[290→221]: 203(100) | Atropine | 12 | ||
16 | 23.5 | 295.2 | MS2[340]: 294(100), 161(22) | Prunasin | 11 | ||
17 | 24.0 | 271, 335 | 758.2 | MS2[757]: 595(100), 287(9) MS3[757→595]: 287(100), 329(5) | Carthamidin (Glc/Gal + Rut) | 3 | |
18 | 24.4 | 252, 332 | 334.3 | MS2[335]: 317(100), 299(18) MS3[335→317]: 299(100) | MS2[333]: 315(100), 297(15) MS3[333→315]: 297(100) | 5,6,7,8-Tetrahydroxy-tetrahydro-2-[2-(4'-hydroxyphenyl)-ethyl]chromone | 6 |
19 | 24.7 | 265, 347 | 772.2 | MS2[771]: 609(100), 463(15) MS3[771→609]: 301(100) | 6-Hydroxykaempferol (Glc/Gal + Rut) | 3 | |
20 | 25.0 | 265, 347 | 626.5 | MS2[625]: 463(100), 301(33) MS3[625→463]: 301(100) | 6-Hydroxykaempferol (2 × Glc/Gal) | 3 | |
21 | 28.1 | 271, 335 | 758.2 | MS2[757]: 449(100), 287(28) MS3[757→449]: 287(100) | Carthamidin (Glc/Gal + Rut) | 3 | |
22 | 28.6 | 253, 336 | 318.1 | MS2[319]: 301(100), 283(22), 255(7) MS3[319→301]: 287(100) | MS2[363]: 317(100), 299(25), 281(6) MS3[363→317]: 281(100) | Isoagarotetrol | 6 |
23 | 30.1 | 238, 280, 322 | 194.1 | MS2[177]: 145(100) | MS2[193]: 178(100) | Ferulic acid a | 2 |
24 | 30.4 | 280 | 341.1 | MS2[342]: 178(100), 163(21) MS3[342→178]: 163 | Tetrahydrocolumbamine | 10 | |
25 | 31.7 | 253, 339 | 318.1 | MS2[319]: 301(100), 283(25), 255(7) MS3[319→301]: 283(100) | MS2[363]: 317(100), 299(23), 281(6) MS3[363→317]: 281(100) | Agarotetrol | 6 |
26 | 32.4 | 256, 353 | 593.2 | MS2[592]: 472(100), 364(21), 446(14) MS3[592→472]: 244(100), 364(42) | Hydroxyl cartormin | 3 | |
27 | 32.5 | 280 | 355.1 | MS2[356]: 192(100), 165(13) | Tetrahydropulmatine a | 10 | |
MS3[356→192]: 177(100) | |||||||
28 | 34.1 | 285 | 353.1 | MS2[354]: 188(100), 149(93), 159(8) | Protopine a | 10 | |
MS3[354→188]: 159(100) | |||||||
29 | 34.3 | 270, 335 | 450.1 | MS2[449]: 287(100), 259(5) | Carthamidin/isocarthamidin (Glc/Gal) | 3 | |
MS3[449→287]: 259(100) | |||||||
30 | 34.9 | 256, 353 | 592.2 | MS2[593]: 285(100), 257(22) | Kaempferol-3-O-Rutinoside | 3 | |
MS3[593→285]: 257(100) | |||||||
31 | 35.4 | 230, 403 | 1044.3 | MS2[1043]: 1026(100), 863(7) | Anhydrosafflor yellow B | 3 | |
MS3[1043→1026]: 863(100) | |||||||
32 | 36.5 | 254, 288 | 538.1 | MS2[537]: 339(100), 295(17) | Salvianolic acid I/H | 2 | |
MS3[537→339]: 295(100) | |||||||
33 | 36.8 | 280 | 355.7 | MS2[356]: 325(100), 294(7) | Glaucine | 10 | |
MS3[356→325]: 294(100) | |||||||
34 | 36.9 | 280 | 338.3 | MS2[338]: 323(100), 294(8) | Columbamine | 10 | |
MS3[338→323]: 294(100) | |||||||
35 | 37.1 | 238, 330 | 340.1 | MS2[339]: 295(100), 277(8) | Salvianolic acid G | 2 | |
MS3[339→295]: 277(100) | |||||||
36 | 37.2 | 248, 328 | 418.3 | MS2[417]: 209(100), 194(22) | Salvianolic acid D | 2 | |
MS3[417→209]: 194(100) | |||||||
37 | 37.6 | 234, 288 | 716.3 | MS2[715]: 393(100), 257(5) | Dedihydro-salvianolic acid B/isomer | 2 | |
MS3[715→393]: 257(100) | |||||||
38 | 37.7 | 277 | 320.3 | MS2[320]: 292(100), 302(50) | Coptisine | 10 | |
MS3[320→292]: 292(100), 275(75) | |||||||
39 | 38.1 | 240 | 589.3 | MS2[590]: 540(100), 508(5) | Benzoylmesaconitine | 1 | |
MS3[590→540]: 508(100) | |||||||
40 | 38.5 | 270, 340 | 575.2 | MS2[574]: 454(100), 304(15) | Cartormin | 3 | |
MS3[574→454]: 304(100) | |||||||
41 | 38.6 | 288 | 323.1 | MS2[324]: 149(100), 176(5) | Tetrahydrocoptisine | 10 | |
MS3[324→149]: 176(100) | |||||||
42 | 39.7 | 275 | 224.2 | MS2[207]: 165(100), 135(7) | Senkyunolide I | 6/7 | |
MS3[207→165]: 135(100) | |||||||
43 | 39.7 | 238, 330 | 718.1 | MS2[717]: 519(100), 321(6) | Salvianolic acid E | 2 | |
MS3[717→519]: 321(100) | |||||||
44 | 40.0 | 285 | 340.1 | MS2[340]: 176(100), 149(16) | Tetrahydroberineper | 10 | |
MS3[340→176]: 119(100) | |||||||
45 | 40.3 | 224, 328 | 360.1 | MS2[359]: 161(100), 133(12) | Rosmarimic acid | 2 | |
MS3[359→161]: 133(100) | |||||||
46 | 40.4 | 280 | 369.4 | MS2[370]: 165(89),192(100) | Corydaline | 10 | |
MS3[370→192]: 149(100), 177(85) | |||||||
47 | 40.5 | 232, 254, 310 | 538.1 | MS2[556]: 341(100), 295(5) | MS2[537]: 493(100), 295(19) | Lithospermic acid | 2 |
MS3[556→341]: 295(100) | MS3[537→493]: 295(100) | ||||||
48 | 41.0 | 243 | 603.3 | MS2[604]: 586(100), 554(33), 522(7) | Benzoylaconine | 1 | |
MS3[604→586]: 554(100), 522(33) | |||||||
49 | 41.3 | 275 | 224.2 | MS2[207]: 189(100), 145(15) | Senkyunolide H | 6/7 | |
MS3[207→189]: 145(100) | |||||||
50 | 41.7 | 933.1 | MS2[932]: 799(8), 637(100), 475(3) | Notoginsenoside R1 | 4 | ||
MS3[932→637]: 475(100) | |||||||
51 | 41.7 | 232, 288 | 494.1 | MS2[493]: 295(100), 159(17) | Salvianolic acid A | 2 | |
MS3[493→295]: 159(100) | |||||||
52 | 42.6 | 220, 235, 280 | 750.2 | MS2[749]: 339(100), 321(8) | 8-Hydroxy-9''-methyl-, salvianolate B | 2 | |
MS3[749→339]: 321(100) | |||||||
53 | 42.9 | 275 | 352.1 | MS2[352]: 337(100), 308(32) | Palmatine | 10 | |
MS3[352→337]: 308(100) | |||||||
54 | 43.2 | 228, 403 | 614.2 | MS2[613]: 551(100), 533(15) | Safflomin C | 3 | |
MS3[613→551]: 533 | |||||||
55 | 43.4 | 235, 405 | 573.3 | MS2[574]: 542(100), 510(15) | Benzoylhypoaconine | 1 | |
MS3[574→542]: 510(100) | |||||||
56 | 43.6 | 801.1 | MS2[846]: 800(100), 637(23), 475(18) | Ginsenoside Rg1a | 4 | ||
MS3[846→800]: 637(100), 475(5) | |||||||
57 | 43.8 | 277 | 336.3 | MS2[366]: 321(100), 292(5) | Berberine | 10 | |
MS3[366→321]: 292 | |||||||
58 | 43.9 | 947.1 | MS2[946]: 637(100), 475(5) | Ginsenoside Re a | 4 | ||
MS3[946→637]: 475(100) | |||||||
59 | 44.6 | 220, 235, 280 | 750.2 | MS2[749]: 551(100), 321(18) | 8-Hydroxy-9'''-methyl-, salvianolate B | 2 | |
MS3[749→551]: 321(100) | |||||||
60 | 44.7 | 216, 234, 288 | 718.1 | MS2[717]: 519(100), 321(6) | Salvianolic acid B a | 2 | |
MS3[717→519]: 321(100) | |||||||
61 | 46.0 | 265 | 366.1 | MS2[366]: 351(100), 322(22) | Dehydrocorydaline | 10 | |
MS3[366→351]: 322(100) | |||||||
62 | 49.4 | 225, 240, 280 | 732.2 | MS2[731]: 533(100), 335(21) | 4-Methoxyl-salvianolic acid B | 2 | |
MS3[731→533]: 335(100) | |||||||
63 | 50.1 | 1241.4 | MS2[1240]: 1107(100), 945(22), 783(7) | Ginsenoside Ra3/notoginsenoside F | 4 | ||
MS3[1240→1107]: 945(100), 783(25) | |||||||
64 | 52.2 | 224, 288, 324 | 492.1 | MS2[491]: 293(100), 265(33), 249(20) | Salvianolic acid C | 2 | |
MS3[491→293]: 265(100), 249(12) | |||||||
65 | 52.3 | 230, 280, 425 | 294.5 | MS2[295]: 177(100), 145(5) | MS2[293]: 193(100), 179(42) | 6-Gingerol | 5 |
MS3[295→177]: 145(100) | MS3[293→193]: 179(100) | ||||||
66 | 56.7 | 801.1 | MS2[800]: 637(100), 475(25) | Pseudoginsenoside-F11 a | 4 | ||
MS3[800→637]: 475(100) | |||||||
67 | 57.2 | 1211.3 | MS2[1210]: 1078(100), 945(13) | Ginsenoside Fc/Ra1/Ra2 | 4 | ||
MS3[1210→1078]: 945(100) | |||||||
68 | 57.4 | 1109.3 | MS2[1108]: 946(100), 784(7) | Ginsenoside Rb1 a | 4 | ||
MS3[1108→946]: 784(100) | |||||||
69 | 57.8 | 770.9 | MS2[815]: 770(100), 637(12), 475(5) | Notoginsenoside R2 | 4 | ||
MS3[815→770]: 637(100), 475(26) | |||||||
70 | 58.0 | 1151.3 | MS2[1150]: 1108(100), 946(6) | Quinquenoside R1 | 4 | ||
MS3[1150→1108]: 946(100) | |||||||
71 | 58.2 | 1079.3 | MS2[1078]: 945(100), 783(22), 621(31), 459(7) | Ginsenoside Rb2 a | 4 | ||
MS3[1078→945]: 783(100) | |||||||
72 | 58.5 | 1079.2 | MS2[1078]: 945(100), 783(56), 621(19), 459(4) | Ginsenoside Rb3 a | 4 | ||
MS3[1078→945]: 783(100), 621(21) | |||||||
73 | 58.7 | 1121.3 | MS2[1120]: 1078(100), 945(12) | Ginsenoside Rs1/Rs2 | 4 | ||
MS3[1120→1078]: 945(100) | |||||||
74 | 59.0 | 638.4 | MS2[683]: 637(100) | Ginsenoside F1 a | 4 | ||
75 | 59.2 | 1121.3 | MS2[1120]: 1078(100), 945(44) | Ginsenoside Rs1/Rs2 | 4 | ||
MS3[1120→1078]: 945(100) | |||||||
76 | 59.4 | 957.1 | MS2[956]: 794(100), 613(6), MS3[956→794]: 613(100) | Ginsenoside Ro | 4 | ||
77 | 60.0 | 947.1 | MS2[946]: 784(100), 621(45), 459(7) | Ginsenoside Rd a | 4 | ||
78 | 60.7 | 1033.3 | MS2[1032]:, 988(16), 946(100), 784(22), 621(4) | Malonyl ginsenoside Rd | 4 | ||
MS3[1032→946]: 784(100) | |||||||
79 | 63.2 | 280 | 192.1 | MS2[193]: 147(100), 175(22) | Senkyunolide A | 6/7 | |
MS3[193→147]: 105(100) | |||||||
80 | 63.7 | 242, 349 | 296.3 | MS2[297]: 206(100), 140(24) | MS2[295]: 204(100), 138(22) | 6-Hydroxy-7-methoxy-2-[(2-phenyl)-ethyl]chromone | 6 |
MS3[297→206]: 140(100) | MS3[295→204]: 138(100) | ||||||
81 | 64.0 | 785.2 | MS2[784]: 621(100), 475(32) | Ginsenoside Rg3 a | 4 | ||
MS3[784→621]: 475(100) | |||||||
82 | 64.5 | 225, 277, 425 | 308.6 | MS2[291]: 191(100), 176(34) | Methyl-[6]-gingerol | 5 | |
MS3[291→191]: 176(100) | |||||||
83 | 65.1 | 240, 260, 310 | 188.1 | MS2[189]: 171(100), 143(5) | E-butenyl phthalide | 6/7 | |
MS3[189→171]: 143(100) | |||||||
84 | 65.6 | 227, 330 | 266.1 | MS2[267]: 176(100), 110(12) | MS2[265]: 174(100), 146(17) | 6-Hydroxy-2-[(2 phenyl)-ethyl] chromone a | 6 |
MS3[267→176]: 110(100) | MS3[265→174]: 146(100) | ||||||
85 | 67.8 | 230, 280, 425 | 322.3 | MS2[305]: 177(100), 145(7) | MS2[321]: 193(100), 178(6) | 8-Gingerol | 5 |
MS3[305→177]: 145(100) | |||||||
86 | 68.9 | 328, 240 | 310.1 | MS2[311]: 220(100), 205(45) | MS2[309]: 218(100), 203(13) | 6, 7-Dimethoxy-2-[(2-phenyl)-ethyl]chromone | 6 |
MS3[311→220]: 205(100) | MS3[309→218]: 203(100) | ||||||
87 | 71.2 | 206, 280, 326 | 190.2 | MS2[191]: 173(100), 145(22) | Z-ligustilide | 6/7 | |
MS3[191→173]: 145(100) | |||||||
88 | 72.1 | 225 | 232.1 | MS2[233]: 215(100), 187(14) | Costunolide a | 8 | |
MS3[233→215]: 187(100) | |||||||
89 | 72.9 | 225, 275, 420 | 276.2 | MS2[277]: 137(100), 122(5) | 6-Shogaol | 5 | |
MS3[277→137]: 122(100) | |||||||
90 | 73.5 | 230 | 230.1 | MS2[231]: 213(100), 185(42) | Dihydrocostunolide a | 8 | |
MS3[231→213]: 185(100) | |||||||
91 | 74.1 | 230, 275, 422 | 338.3 | MS2[321]: 163(100), 131(24) | 3- or 5-Acetoxy-[6]-gingerdiol | 5 | |
MS3[321→163]: 131(100) | |||||||
92 | 74.5 | 230, 275, 422 | 380.2 | MS2[398]: 261(100), 163(13) | Diacetoxy-[6]-gingerdiol | 5 | |
MS3[398→261]: 163(100) | |||||||
93 | 75.1 | 218, 264, 360 | 296.1 | MS2[297]: 253(100), 211(11) | Cryptotanshinone a | 2 | |
MS3[297→253]: 211(100) | |||||||
94 | 76.4 | 250, 270,354 | 294.1 | MS2[295]: 277(100), 249(19) | Isotanshinone IIA | 2 | |
MS3[295→277]: 249(100) | |||||||
95 | 77.2 | 230, 282, 430 | 350.4 | MS2[333]: 177(100) | MS2[349]: 193(100), 178(15) | 10-Gingerol | 5 |
MS3[349→193]: 178(100) | |||||||
96 | 78.4 | 280 | 380.1 | MS2[381]: 191(100), 173(24) | Tokinolide B | 6/7 | |
MS3[381→191]:173(100), 155(21) | |||||||
97 | 79.0 | 232, 280, 425 | 394.2 | MS2[412]: 275(100), 177(44) | Methyl diacetoxy -[6]-gingerdiol | 5 | |
MS3[412→275]: 177(100) | |||||||
98 | 81.1 | 280 | 380.1 | MS2[381]: 191(100), 173(11), | Riligustilide | 6/7 | |
MS3[381→191]: 173(100), 155(42) | |||||||
99 | 81.6 | 280 | 380.1 | MS2[381]: 191(100), 173(51), | Levistolide A | 6/7 | |
MS3[381→191]: 173(100), 155(12) | |||||||
100 | 82.6 | 270, 354 | 294.1 | MS2[295]: 277(100), 249(14) | Tanshinone IIA a | 2 | |
MS3[295→277]:249(100) | |||||||
101 | 87.0 | 225, 275, 420 | 332.3 | MS2[333]: 137(100), 122(23) | 10-Shogaol | 5 | |
MS3[333→137]: 122(100) |
2.1. Identification of Alkaloids in JTT
2.2. Identification of Phenolic Acids in JTT
2.3. Identification of Tanshinones in JTT
2.4. Identification of Flavonoid Glycosides in JTT
2.5. Identification of Cyanogenic Glycosides in JTT
2.6. Identification of Ginsenosides in JTT
2.7. Identification of 2-(2-Phenylethyl) Chromones in JTT
2.8. Identification of Phthalides in JTT
2.9. Identification of Gingerol-Related Compounds in JTT
3 Experimental
3.1. Chemicals and Reagents
3.2. Sample Preparation
3.2.1. Preparation of Analytical Sample of JTT
3.2.2. Preparation of Standard Solutions
3.3. HPLC-DAD/ESI-MS/MS
3.4. Data Analysis
4. Conclusions
Acknowledgements
Conflicts of Interest
References
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- Sample Availability: Samples of the danshensu, scopolamine, caffeic acid, amygdalin, hydroxysafflor yellow A, ferulic acid, tetrahydropulmatine, salvianolic acid B, pseudoginsenoside-F11, protopine, costunolide, dihydrocostunolide, cryptotanshinone, tanshinone IIA, ginsenoside Rg1, Re, Rb1, Rb2, Rb3, F1, Rd and Rg3 are available from the authors.
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Wang, S.; Liu, L.; Wang, L.; Hu, Y.; Zhang, W.; Liu, R. Structural Characterization and Identification of Major Constituents in Jitai Tablets by High-Performance Liquid Chromatography/Diode-Array Detection Coupled with Electrospray Ionization Tandem Mass Spectrometry. Molecules 2012, 17, 10470-10493. https://doi.org/10.3390/molecules170910470
Wang S, Liu L, Wang L, Hu Y, Zhang W, Liu R. Structural Characterization and Identification of Major Constituents in Jitai Tablets by High-Performance Liquid Chromatography/Diode-Array Detection Coupled with Electrospray Ionization Tandem Mass Spectrometry. Molecules. 2012; 17(9):10470-10493. https://doi.org/10.3390/molecules170910470
Chicago/Turabian StyleWang, Shuping, Lei Liu, Lingling Wang, Yaohua Hu, Weidong Zhang, and Runhui Liu. 2012. "Structural Characterization and Identification of Major Constituents in Jitai Tablets by High-Performance Liquid Chromatography/Diode-Array Detection Coupled with Electrospray Ionization Tandem Mass Spectrometry" Molecules 17, no. 9: 10470-10493. https://doi.org/10.3390/molecules170910470