Skip to main content
. 2015 Mar 13;10(3):e0121366. doi: 10.1371/journal.pone.0121366

Table 1. Information of compounds characterized by UHPLC-LTQ-Orbitrap MS.

No. tR(min) Elemental composition Precursorion (m/z) Precursor ion Delta (ppm) MSn (n≥2) (m/z) Identification Source a
1 5.99 C9H12O6 N2 243.0628 [M-H]- 2.06 200.0568,140.0357,100.0250 Uridine CF
2 6.38 C10H13O5N5 282.0847 [M-H]- 1.09 150.0425,133.0158 Guanosine CF
3 7.92 C13H16O10 331.0677 [M-H]- 1.87 169.0147,125.0249,271.0466 Galloyl glucose [18] RRR
4 7.95 C7H6O5 169.0146 [M-H]- 2.09 125.0247 Gallic acid [18] RRR
5 8.19 C14H17O10 345.0821 [M-H]- -1.82 299.0772,213.0518,137.0246 Unknown CF
6 10.70 C9H10O5 197.0461 [M-H]- 2.81 179.0354,135.0456,107.0505 Propanoid acid [19] SMRR
7 13.89 C7H6O4 153.0196 [M-H]- 1.69 109.0298 Protocatechuic acid [19] SMRR
8 17.64 C7H6O3 137.0244 [M-H]- -0.13 - Protocatechualdehyde [19] SMRR
9 18.31 C18H26O11 417.1407 [M-H]- 1.09 371.1348,209.0819,194.0584,176.0478 Unknown CF
10 19.60 C27H32O16 611.1622 [M-H]- 0.77 491.1211,473.1103,455.0992,413.0901,353.0718, 323.0566, 295.0612 Hydroxysafflor yellow A [22] CF
11 21.31 C27H30O17 625.1405 [M-H]- -0.84 463.0893,301.0358,271.0256,255.0306,151.0040 6-Hydroxykaempferol-3,6-di-O-β-D-glucoside [20, 23] CF
12 22.71 C27H30O16 625.1415 [M-H]- 0.73 463.0894,301.0361,283.0244, 255.0292 6-Hydroxykaempferol-6,7-di-O-β-D-glucoside [20, 23] CF
13 24.35 C9H8O4 179.0341 [M-H]- -4.93 - Caffeic acid [19] SMRR
14 25.44 C27H31O16 611.1616 [M-H]- -0.32 521.1315,449.1101,593.1529,313.0728 Isomer of hydroxysafflor yellow A [22] CF
15 31.60 C27H30O16 609.1464 [M-H]- 0.51 447.0940,285.0412,241.05112,213.0557 Rutin [20, 24] CF
16 32.65 C27H28O17 623.1260 [M-H]- 1.07 447.0948,285.0414,267.0299 Kaempferol-3-O-β-D-glucoside-7-O-β-D-glucuronide [20, 24] CF
17 33.64 C9H8O3 163.0403 [M-H]- 1.43 119.0505 4-Hydroxycinamicacid TA
18 34.60 C21H20O11 431.0985 [M-H]- 0.39 269.0461,241.0430 Emodin-O-glucoside [18] RRR
19 37.03 C11H10O3 189.0556 [M-H]- -0.36 161.0606,147.0455,145.0662,121.0661 Unknown RRR
20 38.61 C22H22O10 491.1201 [M+HCOO]- 1.22 283.0619,268.0384,240.0431,211.0405 Calycosin-7-O-glucoside [21,24] AR
21 39.60 C21H20O10 431.0985 [M-H]- 0.39 269.0462,240.0434 Emodin-O-glucoside [18] RRR
22 40.01 C21H20O11 447.0939 [M-H]- 1.38 285.0411,256.0381,241.0510 Kaempferol-3-O-β-D-glucoside [20, 23] CF
23 40.71 C21H18O11 445.0777 [M-H]- 0.15 - Rhein-O-glucoside [18] RRR
24 41.04 C23H26O11 477.1407 [M-H]- 0.98 313.0574,169.0146,125.0247,107.0140 p-Coumaroyl-O-galloyl-glucose [18] RRR
25 42.65 C27H22O12 537.1034 [M-H]- -0.84 - Salvianolic acid H/I [19] SMRR
26 42.91 C27H22O12 537.1038 [M-H]- -0.09 - Salvianolic acid J [19] SMRR
27 44.30 C27H22O12 537.1033 [M-H]- -1.02 493.1150,295.0616,159.0455,109.0297 Salvianolic acid H/I [19] SMRR
28 44.61 C27H30O15 593.1516 [M-H]- 0.69 285.0412,257.0455,241.0506,229.0507,213.0562, 163.0041 Kaempferol-3-O-β-rutinoside [20, 23] CF
29 47.57 C20H18O10 417.0829 [M-H]- 0.43 373.0931,175.0403,157.0300,129.0348 Salvianolic acid D [19] SMRR
30 48.27 C21H20O11 447.0934 [M-H]- 0.26 284.0334,240.0431 Luteolin-7-O-β-D-glucoside [20, 23] CF
31 49.47 C28H24O12 551.1190 [M-H]- -0.91 507.1301,327.0875,309.0773,197.0458,179.0352 9”-Methyl lithospermate [19] SMRR
32 50.62 C28H24O12 551.1198 [M-H]- 0.55 507.1311,327.0879,309.0775,197.0462, 179.0353 Methyl salvianolate H/I [19] SMRR
33 50.82 C21H20O11 447.0932 [M-H]- -0.19 284.0330,240.0429 Scutellarein [20, 23] CF
34 51.15 C36H30O16 717.1463 [M-H]- 0.27 519.0953,321.0412,339.0518,279.0298,251.0352 Salvianolic acid E [19] SMRR
35 51.84 C18H16O8 359.0769 [M-H]- -0.95 197.0458,179.0353,161.0248,133.0298 Rosmarinic Acid [19] SMRR
36 53.12 C22H20O11 415.1046 [M-H]- 2.76 295.0616,253.0512,224.0486 Chrysophanol-O-glucoside [18] RRR
37 53.88 C26H22O10 493.1145 [M-H]- 0.97 295.0614,313.0721,159.0455,109.0298,277.0511, 185.0247 Salvianolic acid A [19] SMRR
38 53.95 C27H22O12 537.1043 [M-H]- 0.84 - Lithospermic acid [19] SMRR
39 54.03 C30H30O14 613.1565 [M-H]- 0.36 551.1572,595.1471,431.0993,533.1462,299.0560, 241.0506 Safflomin C / Saffloquinoside E [22] CF
40 54.16 C22H20O11 459.09 [M-H]- 1.01 253.0511,295.0616,224.0479,225.0556 Unknown RRR
41 54.76 C30H30O14 613.1565 [M-H]- 0.36 551.1574,595.1474,361.1090,425.1099,241.0508, 226.0274,147.0090 Safflomin C / Saffloquinoside E [22] CF
42 56.19 C36H30O16 717.1463 [M-H]- 0.27 321.0413,279.0301,251.0350 Salvianolic acid B [19] SMRR
43 56.08 C24H28O12 507.1502 [M+HCOO]- -1.10 299.0930,284.0695,269.0460,241.0507 Ononin [22, 25] AR
44 56.36 C24H30O12 509.1672 [M+HCOO]- 1.43 301.1088,286.0853,271.0618 (6αR,11αR)-9,10-dimethoxypterocarpan-3-O-β-D-glucoside[22,24] AR
45 58.41 C24H22O12 501.1034 [M-H]- -0.43 307.0463,263.0574,235.0615,207.0665,220.0378 Unknown SMRR
46 59.86 C15H10O4 253.0508 [M-H]- 0.33 225.0561, Chrysophanol [18] RRR
47 60.34 C21H20O10 431.0991 [M-H]- 1.69 311.0572,269.0465,241.0510,225.0561 Emodin-O-glucoside [18] RRR
48 61.01 C26H20O10 491.0984 [M-H]- 0.06 293.0462,311.0567,329.2338,249.0562,265.0511, 276.0434,221.0613 Salvianolic acid C [19] SMRR
49 61.06 C15H8O7 299.0200 [M-H]- 0.92 255.0303,227.0355,199.0417 Emodic acid [26] TA
50 64.16 C16H12O5 283.0611 [M-H]- -0.34 268.0375,240.0427,212.0482 Physcion [18] RRR
51 64.71 C42H70O16 829.4592 [M+HCOO]- 0.07 489.3597,621.4017,383.2961 Astragaloside IV [21,24] AR
52 65.48 C44H72O17 871.4697 [M+HCOO]- 0.07 825.4665,765.4491 Astragaloside II [21,24] AR
53 66.27 C44H72O17 871.4695 [M+HCOO]- -0.22 825.4646,765.4454 Isoastragaloside II [21,24]] AR
54 66.97 C16H10O6 297.0407 [M-H]- 0.22 253.0512,225.0559 2-Methylrhein [18] RRR
55 68.32 C15H10O5 269.0454 [M-H]- -0.51 240.0434,223.0406 aloe-emodin [18] RRR
56 69.95 C15H8O6 283.0249 [M-H]- 0.31 257.0459,239.0356,229.0508,211.0403,183.0455 Rhein [18] RRR

aTA, TB, RRR, SMRR, AR, and CF are intermediate A, intermediate B, Radix et Rhizoma Rhei, Radix et Rhizoma Salviae Miltiorrhizae, Radix Astragali, and Flos Carthami, respectively.