No
RT [min]
Metabolite identification
Chemical formula Exact mass of [M-H]− Fragmentation in CID
Identification level Reference Measured Calculated Negative ion mode (ESI−) Positive ion mode (ESI+) 1 1.41 2-Hydroxy-3-(3,4-dihydroxyphenyl)-propanoic acid C9 H9 O5 197.045 197.0455 −4.1775 197, 179, 135 199, 163 283, 312 8143997 2 [34 ] 2 1.73 Dihydroxybenzoic acid hexoside C13 H15 O9 315.072 315.0722 0.8346 315, 153, 109 317, 155 282 54726828 3 [35 ] 3 1.98 Caftaric acid C13 H11 O9 311.041 311.0409 0.6141 311, 221, 179, 149 318 6440397 2 [35 ] 4 2.24 2-Hydroxy-3-(3,4-dihydroxyphenyl)-propanoic acid sulphated C9 H9 O8 S 277.003 277.0024 0.3998 277, 197, 179, 135 312 3 [35 ] 5 2.56 Hydroxyjasmonic acid hexoside C18 H27 O9 387.166 387.1661 0.9214 387, 207, 163 323 44237366 2 [17 ] 6 2.76 Caffeic acid C9 H7 O4 179.034 179.0451 −4.9075 179, 135 181, 163 275 689043 1 std 7 2.89 Salvianolic acid E C36 H29 O16 717.1450 717.1467 2,313 717, 519, 339, 321, 295, 277 275, 325 49770697 2 [35 ] 8 3.17 Salvianolic acid H/I (isomer) C27 H21 O12 537.104 537.1038 0.8562 537, 493, 359, 295 281, 325 2 [35 ] 9 3.45 Hydroxyjasmonic acid sulphated C12 H17 O7 S 305.07 305.07 1.117 305, 225, 194, 147 275, 330 3 [17 ] 10 3.62 Nepetoidin B C17 H13 O6 313.072 313.0718 1.1232 nd 282, 316 5316819 2 [73 ] 11 3.7 Yunnaneic acid F C26 H25 O14 597.1255 597.1244 1.8743 597, 509, 311, 197 Masked 2 [34 ] 12 3.83 Decarboxyrosmarinic acid (teucrol) C17 H15 O6 315.088 315.0874 0.9396 315, 179, 135 275, 330 637829 2 [74 ] 13 3.9 Caffeoylcaftaric acid C22 H17 O12 473.073 473.0725 0.7555 173, 311, 149 Masked 65018 3 [35 ] 14 3.97 Apigenin glucosylrhamnoside C27 H29 O14 577.157 577.1563 1.1136 577, 269 579, 433, 271 275, 340 92741003 3 [33 ] 15 4.04 Luteolin 7-O -glucoside 3′-O -glucuronide C27 H27 O17 623.126 623.1254 0.9696 623, 461, 447, 285, 255 625, 463, 287 273, 343 2 [33 ] 16 4.21 Rosmarinic acid hexoside C24 H25 O13 521.13 521.1301 0.3551 521, 359, 161 523, 361, 325, 163 329 25245848 2 [34 ] 17 4.3 Luteolin O -diglucoside C27 H29 O16 609.147 609.1461 0.7183 609, 285 611, 287 269, 349 3 [33 ] 18 4.41 Luteolin glucosylrhamnoside C27 H29 O15 593.152 593.1512 0.8077 593, 447, 285 595, 449, 287 271, 343 3 [33 ] 19 4.49 Luteolin 4′-O -glucoside C21 H19 O11 447.094 447.0933 0.9728 447, 285 449, 287 271, 343 5319116 3 [33 ] 20 4.5 Sagerinic acid 2-hydroxy-3-(3,4-dihydroxyphenyl)-propanoide C45 H39 O20 899.205 899.204 1.0448 899, 719, 591, 475, 295 Masked 3 [35 ] 21 4.9 Salvianolic acid B (lithospermic acid B) C36 H29 O16 717.146 717.1461 0.1846 717, 519, 359, 161 327 6441188 2 [34 ] 22 5.04 Sagerinic acid C36 H31 O16 719.163 719.1618 0.9979 719, 519, 359, 161 287, 330 2 [34 ] 23 5.14 Rosmarinic acid C18 H15 O8 359.077 359.0772 0.002 359, 161 361, 163 329 5281792 1 std 24 5.55 Salvianolic acid B 2-hydroxy-3-(3,4-dihydroxyphenyl)-propanoide C45 H37 O20 897.19 897.1884 1.6873 897, 717, 519, 359, 161 330 3 [35 ] 25 5.6 Sagerinic acid di-2-hydroxy-3-(3,4-dihydroxyphenyl)-propanoide C54 H47 O24 1079.2449 1079.2457 −0.7911 1079, 897, 719, 539, 359, 295 288, 330 3 [35 ] 26 5.92 Sagecoumarin di-2-hydroxy-3-(3,4-dihydroxyphenyl)-propanoide caffeide C54 H43 O24 1075.2156 1075.2150 0.559 1077, 897, 717, 537, 409, 359, 339, 277 322 3 [35 ] 27 5.98 Rosmarinic acid sulphated I isomer C18 H15 O11 S 439.035 439.0341 2.0214 439, 359, 341, 163 Masked 2 [34 ] 28 6.13 Luteolin 3′-O -glucuronide C21 H17 O12 461.073 461.072 1.634 461, 285 463, 287 269, 340 170474237 2 [33 ] 29 6.32 Salvianolic acid A C26 H21 O10 493.115 493.114 1.1011 493, 359, 295, 179 298, 327 5281793 [34 ] 30 6.56 Sagerinic acid sulphated C36 H31 O19 S 799.1196 799.1186 0.954 799, 719, 619, 519, 359, 161 325 3 [35 ] 31 6.71 Lithospermic acid C27 H21 O12 537.104 537.1048 0.9698 537, 493, 359, 161 292, 329 6441498 2 [35 ] 32 6.8 Rosmarinic acid sulphated II isomer C18 H15 O11 S 439.034 439.0341 0.2837 439, 359, 341, 163 Masked 2 [34 ] 33 6.89 Sagecoumarin C27 H19 O12 535.088 535.0882 0.1204 535, 311, 267, 177 Masked 2 [36 ] 34 7.03 Salvianolic acid L I isomer C36 H29 O16 717.146 717.1461 0.2697 717, 519, 359 284, 329 2 [35 ] 35 7.1 Salvianolic acid L hydroxycaffeide C45 H35 O20 895.173 895.1727 0.6282 895, 519, 359, 161 Masked 3 [35 ] 36 7.4 Sagecoumarin caftaride C40 H29 O20 829.126 829.1258 0.6953 829, 667, 535, 355, 311 Masked 3 [36 ] 37 7.51 Sagecoumarin 2-hydroxy-3-(3,4-dihydroxyphenyl)-propanoide C36 H27 O16 715.131 715.1305 0.8176 715, 535, 311, 267 319 3 [34 ] 38 7.71 Unknown C36 H57 O14 S 745.348 745.3475 0.4402 281, 326 4 [35 ] 39 7.85 Methyl rosmarinate C19 H17 O8 373.093 373.0929 0.1765 373, 359, 161 284, 323 6479915 2 [75 ] 40 8.69 Salvianolic acid C caffeoylhydroxycaffeide C44 H33 O18 849.168 849.1672 0.8615 849, 687, 491, 359, 327, 255 286, 318 3 [35 ]
