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. 2024 Jan 8;14(4):435–445. doi: 10.1016/j.jtcme.2024.01.003

Table 1.

Identification of biocompounds in Tradescantia spathacea tea (UPLC-QTOF-MS/MS in negative-ion MS spectra).

Peak no. Rt min [M − H]- Observed [M − H]- Calculated Product Ions (MS/MS) Empirical Formula Ppm (error) Compound Reference
1 2.98 181.0495 181.0501 161.0390, 135.0489 C9H9O4 −3.3 Veratric acidb (phenolic acid) 25
2 3.24 207.0295 207.0295 179.0376, 163.0399 C10H7O5 1.0 Fraxetin (coumarin) 26
3 3.63 593.1505 593.1506 473.1264, 353.0658 C27H29O15 −0.2 Vicenin 2b (flavonoid) 27
4 3.77 311.0769 311.0767 193.0460, 178.0218,
149.0456, 134.0351		 C14H15O8 0.6 Feruloyl threonic acidb (phenolic acid) 28
5 3.82 179.0345 179.0344 135.0477 C9H7O4 0.6 Caffeic acidb,a (phenolic acid) 29
6 4.04 351.1291 351.1291 249.0609 C14H23O10 0.0 Unknown –
7 4.23 371.0977 371.0978 249.0576, 121.0303, 113.0255 C16H19O10 −0.3 Deacetylasperulosideb (iridoid) 30
8 4.35 163.0391 163.0395 119.0493 C9H7O3 −2.5 p-coumaric acida,b (phenolic acid) 31
9 4.44 385.1144 385.1135 207.1059, 113.0237 C17H21O10 2.3 Sinapic acid-O-hexosideb 32
10 4.80 693.2028 693.2031 271.0932 C32H37O17 −0.4 Helonioside A (phenylpropanoid glycoside) 33
11 5.13 691.2618 691.2602 335.1241 C34H43O15 2.3 Unknown –
12 5.41 271.0964 271.0970 – C16H15O4 −2.2 Vestitol (flavonoid) 34
13 5.84 675.2654 675.2653 – C34H43O14 0.1 Unknown –
14 6.67 375.2758 375.2747 – C20H39O6 −2.4 Fatty acid derivativeb –
15 6.90 373.2583 373.2590 – C20H37O6 −1.9 Fatty acid derivativeb –
16 7.11 327.2161 327.2171 229.1406, 211.1334 C18H31O5 −3.1 Pinellic acid isomerb 35
17 7.34 371.2420 371.2434 – C20H35O6 −3.8 Fatty acid derivativeb –
18 7.56 329.2317 329.2328 229.1441, 211.1323 C18H33O5 −3.3 Pinellic acid isomerb 5
19 7.94 359.2785 359.2797 – C20H39O5 −3.3 Fatty acid derivativeb –
a

Indicates comparison with standard.

b

Indicates using fragments in MS/MS data.