Serial no. tR /min Formula Theoretical value (m/z ) Measured value (m/z ) Error (ppm) Fragment ions (m/z ) (%) Ion mode Identification Source 1 1.09 C7 H12 O6 191.05501 191.05511 0.52 191.05511 (100), 173.00810 (8.17), 127.03873 (4.84), 109.02816 (2.25) − Quinic acid [10] HV, ReRC 2 1.97 C7 H6 O5 169.01357 169.01329 −1.66 169.01329 (35.95), 125.02315 (100) − Gallic acid HG 3 2.31 C12 H22 O11 341.10894 341.10907 0.38 341.10892 (34.79), 180.06563 (100), 89.02310 (40.56), 59.01254 (82.79) − Sucrose [11 ] RD 4 3.64 C6 H6 O3 127.03894 127.03912 1.42 127.03912 (22.83), 109.02877 (100), 81.03411 (3.51) + 5-Hydroxymethylfurfural RD, HG, FC, HV, RAKc, ReRC 5 3.93 C7 H6 O4 153.01878 153.01828 2.61 153.01828 (19.44) 109.02823 (100) − Protocatechuic acid HG 6 5.39 C22 H35 NO5 394.25350 394.25864 −3.20 394.25864 (100), 376.24802 (67.05), 358.23752 (3.49) + Karakoline [12 ] RAKc 7 5.84 C16 H18 O9 353.08671 353.08850 3.09 191.05533 (100), 179.03410 (55.29), 173.04460 (3.18), 161.02339 (3.81), 135.04395 (61.74) − Neochlorogenic acid RD, HV 8 6.04 C9 H6 O3 163.03952 163.03889 −3.07 163.03889 (100), 145.02872 (35.33), 135.04420 (77.64) + Umbelliferone [13 ] RAP 9 6.29 C27 H31 O16 611.16121 611.16107 −0.23 491.11966 (100) − Safflomin A [14 ] FC 10 6.36 C7 H6 O3 137.02387 137.02462 5.47 137.02344 (16.81), 93.03324 (100) − 4-Hydroxybenzoic acid RD, FC, HG, HV 11 8.28 C7 H6 O2 123.04460 123.04431 −2.36 95.04965 (100) + 4-Hydroxybenzaldehyde [15 ] RD, FC, HG 12 8.47 C22 H31 NO3 358.23822 358.23776 −1.28 340.22733 (100), 58.06599 (5.78) + Songorine [12 ] RAKc 13 8.69 C24 H39 NO9 486.27031 486.26990 −0.84 486.26990 (100), 436.23288 (10.55), 75.04474 (1.68) + Mesaconine [16 ] RAKc 14 9.18 C23 H37 NO5 408.27500 408.27451 −1.20 390.26385 (31.65), 408.27451 (100) + Isotalatizidine [12 ] RAKc 15 9.21 C9 H8 O4 179.03410 179.03409 −0.06 179.03409 (21.02), 135.04390 (100) − Caffeic acid RD 16 9.32 C16 H18 O9 353.08789 353.08841 1.47 191.05531 (100), 179.03452 (0.67), 161.02342 (1.93), 135.04399 (1.09) − Chlorogenic acid RD, FC, HV 17 9.34 C22 H33 NO3 360.25387 360.25336 −1.42 342.24283 (100) + Napelline [12 ] RAKc 18 10.31 C25 H41 NO9 500.28596 500.28568 −0.56 450.24875 (8.62), 58.06598 (100) + Aconine [16 ] RAKc 19 10.63 C16 H18 O9 353.08792 353.08762 −0.85 191.04462 (100), 179.03410 (64.34), 161.02251 (4.37), 135.04387 (69.27) − Cryptochlorogenic acid RD, HV 20 10.74 C16 H24 O10 375.12976 375.12973 −0.08 213.07625 (100), 169.04604 (27.05), 151.07535 (11.38) − Loganic acid RD 21 10.93 C27 H32 O16 613.17688 613.17639 −0.80 433.11356 (24.5), 415.10266 (12.10), 355.08136 (18.62), 211.02388 (100) + Hydroxysafflor yellow A FC 22 11.19 C17 H24 O9 417.14124 417.14117 −0.17 209.08131 (37.15), 59.01241 (100) − Syringin HV 23 11.77 C24 H39 NO8 470.27539 470.27505 −0.72 470.27505 (100), 438.24896 (21.47), 94.06562 (5.19) + Hypaconine [12 ] RAKc 24 12.14 C24 H39 NO6 438.28556 438.28540 −0.37 438.28540 (100), 388.24857 (3.00), 356.22232 (1.41) + Neoline [12 ] RAKc 25 12.92 C27 H22 O18 633.07294 633.07214 −1.26 300.99875 (100), 257.00870 (7.06), 229.01340 (7.48) − Corilagin HG 26 13.53 C24 H39 NO5 422.29065 422.29022 −1.02 422.29022 (100), 390.26398 (28.76) + Talatisamine [12 ] RAKc 27 14.41 C16 H22 O9 403.12404 403.12534 3.23 357.11902 (13.66), 195.06557 (20.18), 125.02322 (100) − Sweroside [17 ] RD 28 15.25 C10 H10 O4 195.06540 195.06530 −0.51 177.0547 (90.45), 149.96118 (36.76), 145.02849 (64.36), 117.03381 (32.89) + Ferulic acid FC, ReRC, RAP 29 15.42 C18 H28 O12 435.15158 435.15176 0.41 227.09209 (100), 127.03885 (56.73), 101.02310 (60.66) − Loganin RD 30 17.12 C17 H24 O11 403.12521 403.12555 0.84 223.06062 (18.87), 165.05470 (20.64), 121.02822 (100), 95.04887 (35.91) − Secoxyloganin [18 ] RD 31 17.64 C21 H20 O12 463.08765 463.08911 3.15 301.03543 (100) − 6-Hydroxykaempferol 3-O -glucoside or its isomer [14 ] FC 32 18.82 C15 H10 O7 303.05048 303.04993 −1.82 303.04993 (100), 285.03894 (3.51), 257.04492 (5.75), 229.04944 (12.61) + 6-Hydroxykaempferol or its isomer [14 ] FC 33 18.82 C14 H6 O8 300.99844 300.99890 1.53 300.99890 (100), 257.00940 (2.70), 229.01353 (4.23), 283.99612 (4.92), 201.01845 (3.67) − Ellagic acid [19 ] HG 34 19.1 C21 H20 O11 447.09274 447.09311 0.83 285.0401 (100) − Carthamone [14 ] FC 35 19.47 C25 H24 O12 515.11938 515.11908 −0.58 535.08786 (59.70), 191.05531 (50.97), 173.04468 (100) − Isochlorogenic acid B RD, ReRC 36 19.91 C25 H24 O12 515.11920 515.11902 −0.35 535.08771 (57.67), 191.05530 (100), 173.04460 (11.88) − Isochlorogenic acid A RD 37 20.16 C14 H14 O4 247.09703 247.09663 −1.62 247.09663 (100), 229.08597 (28.87), 201.09113 (1.50), 147.04411 (6.53), 131.04933 (19.54), 119.04932 (2.93) + Nodakenetin [13 ] RAP 38 20.22 C27 H32 O15 595.16630 595.16547 −1.39 301.07178 (88.62), 151.00261 (100), 107.01261 (20.31), 65.00.190 (10.98) − Homoeriodictyol-7-O -β -D-apiosyl-(1 ⟶ 2)-β -D-glucoside [20 ] HV 39 22.21 C31 H43 NO10 590.29626 590.29553 −1.24 590.29553 (100), 540.25885 (9.31), 105.03378 (77.85) + Benzoylmesaconine RAKc 40 22.29 C11 H6 O3 187.03952 187.03911 −2.19 187.03911 (100), 159.0441 (2.87), 143.04921 (13.44), 131.04938 (42.93), 115.05457 (28.41) + Psoralen [13 ] RAP 41 22.4 C27 H30 O15 593.15065 593.15094 1.42 285.04004 (100), 163.00266 (2.98), 151.00261 (3.61) − Kaempferol-3-O -rutinoside FC 42 22.6 C25 H24 O12 515.12067 515.11896 −3.32 535.08777 (72.08), 191.05525 (42.04), 173.04459 (100) − Isochlorogenic acid C RD 43 23.03 C32 H45 NO10 604.31189 604.31183 −0.10 604.31183 (100), 554.24884 (8.61), 105.03386 (62.41) + Benzoylaconine RAKc 44 23.67 C31 H43 NO9 574.30121 574.30127 0.10 574.30127 (100), 542.27515 (19.52), 105.03387 (66.9) + Benzoylhypaconine RAKc 45 23.88 C14 H14 O4 247.09668 247.09654 −0.57 247.09654 (82.2), 229.08595 (12.87), 201.05467 (4.15), 175.03903 (100) + Columbianetin RAP 46 23.95 C33 H46 O19 791.26098 791.26380 3.56 513.16101 (82.82), 459.15118 (44.71), 143.04921 (13.44), 141.01816 (62.97), 59.01250 (100) − Cantleyoside [17 ] RD 47 25.64 C20 H24 O7 377.16003 377.15967 −0.95 377.15967 (100), 277.10672 (2.85), 219.06523 (4.95), 205.04964 (23.52), 191.03392 (62.76), 175.03906 (22.23), 160.05196 (9.69), 147.04404 (3.10), 131.04927 (3.20) + Angelol D [13 ] RAP 48 26.22 C33 H45 NO10 616.31217 616.31207 −0.16 616.31207 (100), 556.29083 (15.79), 524.26385 (15.08), 496.27423 (4.06) + Hypaconitine [16 ] RAKc 49 26.3 C20 H24 O7 377.15942 377.15918 −0.64 377.15918 (100), 259.09644 (3.78), 219.06508 (6.77), 191.03375 (62.86) + Angelol A RAP 50 26.47 C20 H24 O7 377.16003 377.15967 −0.95 377.15967 (100), 277.10672 (3.01), 219.06508 (6.52), 205.04944 (24.79), 191.03374 (60.47), 175.03891 (24.15), 160.05177 (9.98), 147.04391 (2.89), 131.04916 (3.53) + Angelol B [13 ] RAP 51 26.66 C20 H24 O7 377.16003 377.15967 −0.95 377.15967 (100), 277.10654 (2.78), 219.06528 (6.67), 205.04968 (23.38), 191.03395 (58.86), 175.03902 (22.27), 160.05199 (9.83), 147.04385 (2.88), 131.04900 (3.03) + Angelol K [13 ] RAP 52 26.72 C35 H52 O20 837.30285 837.30530 2.93 629.24457 (53.41), 495.15112 (85.67), 459.15082 (47.06), 419.15601 (29.72), 209.08188 (21.86), 113.02312 (15.89), 101.02306 (100) − Triplostoside A [17 ] RD 53 28.17 C20 H24 O7 377.15955 377.15970 0.40 377.15970 (100), 219.06535 (84.13), 205.04908 (37.19), 191.03407 (23.93) + Angelol G RAP 54 28.75 C16 H16 O5 289.10754 289.10638 −4.01 229.08571 (45.08), 187.03883 (100), 175.03886 (15.25), 159.04395 (22.05), 147.0439 (2.92), 143.04909 (3.35), 131.04912 (24.23) + Columbianetin acetate RAP 55 29.01 C14 H12 O3 229.08647 229.08598 −2.14 229.08598 (100), 201.12773 (5.25), 187.03900 (72.70), 159.04416 (30.70), 147.04401 (7.49), 131.04930 (36.47) + Isoangenomalin [13 ] RAP 56 29.09 C14 H12 O3 229.08647 229.08624 −1.00 229.08624 (100), 201.16721 (27.01), 187.03914 (67.53), 159.04413 (25.83), 147.04410 (7.64), 131.04939 (21.57) + Angenomalin [13 ] RAP 57 30.98 C18 H34 O5 329.23280 329.23343 1.91 329.23343 (100), 311.22229 (3.08), 171.10187 (13.07) − 9,12,13-Trihydroxy-10-octadecenoic acid [21 ] FC 58 32.22 C47 H76 O18 973.50385 973.50336 −0.50 927.49628 (7.91), 603.39175 (100), 323.09830 (15.04), 179.05513 (3.77) − Akebia saponin D RD 59 32.64 C15 H16 O3 245.11739 245.11714 −1.02 189.05455 (100), 161.05965 (4.94), 159.04401 (6.16) + Osthole RAP 60 32.87 C16 H14 O4 271.09644 271.09641 −0.11 203.03378 (100), 175.03896 (2.75), 159.04402 (9.99), 147.04399 (31.76), 131.04931 (11.46), 119.04935 (2.77) + Isoimperatorin RAP 61 33.08 C19 H20 O5 329.13828 329.13821 −0.21 229.08594 (80.17), 201.05467 (2.97), 187.03899 (100), 175.03902 (23.19), 173.05981 (3.99), 159.04408 (28.31), 147.04413 (3.70), 143.04915 (3.52), 131.04924 (29.65) + Columbianadin RAP