Skip to main content
. 2016 Aug 3;21(8):1007. doi: 10.3390/molecules21081007

Table 1.

Identification of phytochemical compounds by UHPLC-MSn in negative mode under different MS operating conditions.

ID Compounds RT (min) [M − H] (m/z) MS2 Ion Fragments (m/z) a MS3 Ion Fragments (m/z) a Exp. 1 c Exp. 2 c Identification d
1 Quinic acid 0.57 191 173 b, 111, 127, 85, 93 111, 67 x x Std
2 l-malic acid 0.67 133 115, 87 x [12]
3 Citric acid 0.77 191 111, 173 111, 67 x x [13]
4 Dihydroxyphenyllactic acid (Danshensu) 2.61 197 179, 73, 153 135 x [14]
5 Protocatechuic acid hexoside 2.75 315 153, 109, 225 109 x [15]
6 Dihydroxyphenylacetic acid 3.35 167 123 x [16]
7 Hydroxybenzoic acid 4.12 137 137, 93 x [17]
8 Caftaric acid 4.40 311 149, 179, 243, 135 103, 87, 131, 59, 149 x Std
9 Hydroxyphenyllactic acid 4.47 181 163, 135, 73 119 x x [18]
10 Luteolin-8-C-glucoside (orientin) 4.83 447 357, 327 Std
11 3′-Caffeoylquinic (neochlorogenic acid) 4.96 353 191, 179, 135, 173 127, 173, 85, 93 x Std
12 THDBCHMCA f 5.42 295 163, 113 118 x [19]
13 Rosmanol 5.44 345 299 179, 119, 143, 113, 161 x [20]
14 Coumaric acid 5.52 163 119 x [17]
15 Salvianolic acid F 5.56 313 269, 203, 159 159, 109, 254, 269 x [14]
16 Dicaffeic acid 5.74 341 281, 251, 179, 221, 323 179, 221, 135 x x [21]
17 5′-Caffeoylquinic (chlorogenic acid) 6.17 353 191, 179 127, 173, 85, 83 x Std
18 Caffeic acid 6.25 179 135 135 x x Std
19 Ferulic acid derivative 6.88 489 193, 235, 295, 265 149, 134, 178 x Std
20 Rosmarinic acid derivative 6.92 377 359 161, 179, 197, 223 x x Std
21 Rosmarinic acid derivative 7.08 377 359 161, 179, 197, 223 x x Std
22 Feruloylquinic acid 7.15 367 173, 193, 191 93, 111, 155, 71 x x [22]
23 Tetrahydroxy-dimethoxyflavone-hexoside 7.29 507 327, 345, 477, 489 312, 167, 295 x [23]
24 Danshensu derivative 7.40 527 197, 179, 483 179, 73 x [14]
25 Rosmarinic acid-O-caffeic acid 7.61 539 359, 495, 341, 179 161, 179, 197, 223 x x [14]
26 Salvianolic acid J/isomer 7.82 537 339 229, 295 x x [14]
27 Salicylic acid 7.85 137 93, 137 x [17]
28 Rosmarinic acid-rutinoside 7.96 667 359, 487 161, 197, 179, 223 x Std
29 Quercetin-rutinoside (rutin) 8.07 609 301, 343, 271, 255, 179 179, 151, 257, 273 x x Std
30 Salvianolic acid J/isomer 8.08 537 493, 295, 339 295, 313, 383 x x [14]
31 Luteolin-rutinoside 8.16 593 285 241, 285, 175, 199, 217 x x [24]
32 Rosmarinic acid-O-hexoside 8.25 521 359 161, 197, 179, 223 x x Std
33 Luteolin-hexoside 8.26 447 285 285, 241, 199, 175, 217 x [24]
34 Luteolin-glucuronide 8.3 461 285 285, 241 x x [20]
35 Salvianolic acid B/E/isomer 8.43 717 519, 475, 339, 537 475, 339, 365 x x [14]
36 Narirutin (Naringenin-7-O-rutinoside) 8.45 625 (579) e 579 271 x x Std
37 Salvianolic acid D 8.53 417 373, 175, 273, 399 175, 197, 223 x [14]
38 Sagerinic acid 8.66 719 359, 539, 521, 341 161, 179, 197, 223 x [16]
39 Salvianolic acid E 8.78 717 519, 537, 555, 673, 339 339, 321, 295, 229 x x [14]
40 Rosmarinic acid 8.86 359 161, 179, 197, 223 161, 133 x x Std
41 Sagerinic acid isomer 8.99 719 359 161, 179, 197, 223 x [25]
42 Salvianolic acid A derivative 9.08 897 493, 295 295, 313, 179 x Std
43 Lithospermic acid 9.44 537 493, 359 359, 313, 295 x x Std
44 Salvianolic acid B 9.61 717 519, 321 321, 339, 279, 197, 179 x x Std
45 Dehydro-Rosmarinic acid 9.70 343 161, 179, 135, 223, 197 161, 133 x x Std
46 Salvianolic acid B/E/isomer 9.75 717 519, 357, 555, 673, 321 321, 357, 339 x x [14]
47 Rosmarinic acid-dihexoside 9.83 683 521 359, 161, 197, 223 x Std
48 G(8-O-4)5H 9.88 373 179, 161, 135, 355, 197 135, 161 x [14]
49 Salvianolic acid A 10.02 493 295, 313, 383, 203 159, 277, 109, 267 x x Std
50 Acacetin derivative 10.12 637 591, 283 283, 268 x x [18]
51 Salvianolic acid A isomer 10.25 493 295, 331, 383 159, 277, 109, 267 x x [19]
52 Rosmarinic acid derivative 10.70 551 519, 359, 313 339 x x [20]
53 Danshensu derivative 10.87 689 527, 491 197, 179, 347, 161 x x [14]
54 Danshensu derivative 10.90 691 529, 493, 511 197, 179, 349, 151 x x [14]
55 Danshensu derivative 11.07 689 527 197, 179, 347 x x [14]
56 Rosmarinic acid derivative 11.07 691 359, 511, 341, 529 161, 179, 197, 223 x Std
57 Apigenin 11.17 269 269, 225, 149, 241 181, 197, 225, 183 x [26]
58 Salvianolic acid A isomer 11.22 493 359, 357, 313 161, 179, 197, 223 x x [19]
59 Cyclolariciresinol 11.26 359 345, 161 329, 326 x x [27]
60 Salvianolic acid B derivative 11.40 879 519, 699, 339 339 x [25]
61 Rosmarinic acid derivative 12.33 571 525 341, 359, 161, 179, 221 x Std
62 Rosmarinic acid derivative 12.69 525 359, 341, 161, 179 161, 179, 197, 223 x Std
63 Rosmarinic acid derivative 13.04 507 359, 341, 179 161, 179, 197, 223 x x Std
64 Rosmarinic acid derivative 13.24 849 359, 687, 669 161, 179, 197, 223 x x Std
65 Acacetin 13.54 283 268, 269 268, 269, 240 x x [18]
66 Rosmarinic acid derivative 13.82 507 359, 341, 179 161, 179, 197, 223 x x Std

a Fragment ions are listed in order of relative abundances; b MS2 ions in bold were those subjected to MS3 fragmentation; c Exp. 1, detected under experimental condition 1 (epicatechin); Exp. 2, experimental condition 2 (rosmarinic acid); d Identification means identification mode: [Reference number] or Std (compound identified by comparing retention times and MS data with those of reference compounds). Some compounds have been considered “derivatives” since parts of their spectra match those of their corresponding parent compounds but they cannot be fully identified; e The molecular ion is a formic acid adduct (+46); f THDBCHMCA: 1,2,6,7-tetrahydroxy-5H-dibenzo[a,d]cycloheptene-5-methyl-11-carboxylic acid.