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. 2024 Dec 9;15:1466208. doi: 10.3389/fphar.2024.1466208

TABLE 1.

Chemical composition information of Danggui (DG) decoction identified using UPLC-LTQ-Orbitrap-MSn.

Number Retention time (min) Chemical formula Estimated value (m/z) Theoretical value (m/z) Error (ppm) Secondary fragment ion information (m/z) Identification results
1 8.44 C16H18O9 353.08649 353.08671 −0.619 191, 179, 135, 173, 161 Neochlorogenic acid
2 9.84 C9H8O4 179.03474 179.03388 4.774 135 Caffeic acid
3 11.65 C16H18O9 353.08682 353.08671 0.312 191, 179, 135,173, 161 Chlorogenic acid
4 11.68 C8H8O4 167.03465 167.03389 4.579 123 Vanillic acid
5 12.66 C16H18O9 353.08688 353.08671 0.481 173, 179, 191, 135, 155 Cryptochlorogenic acid
6 13.99 C20H20O6 379.11469 379.11520 −1.345 217, 185, 361, 362, 364, 332, 186 Coniferyl ferulate
7 14.05 C10H10O4 193.04866 193.04953 −4.534 149, 178, 134, 165, 173 Ferulic Acid
8 15.17 C17H20O9 367.10269 367.10236 0.903 191, 193, 173, 127, 134 5-O-Feruloylquinic acid
9 19.22 C12H14O3 207.10104 207.10157 −2.563 189, 165, 161, 179, 133, 119 Senkyunolide F
10 20.06 C25H24O12 515.11890 515.11840 0.966 353, 173, 335, 179, 191, 203, 299, 255 Isochlorogenic acid A
11 20.69 C12H16O4 207.10089 207.10157 −3.283 189, 165, 161, 179, 133, 119 Senkyunolide I
12 22.01 C12H16O4 207.1011 207.10157 −2.269 189, 165, 161, 179, 133, 119 Senkyunolide H
13 23.50 C25H24O12 515.11896 515.11840 1.082 353, 203, 299, 173, 255, 179, 317, 335 Isochlorogenic acid C
14 25.55 C12H12O2 189.09056 189.09100 −2.360 171, 133, 143, 161, 145, 153 Z-Butylidenephthalide
15 27.54 C12H12O2 189.09059 189.09100 −2.201 171, 133, 161, 143, 145, 153 E-Butylidenephthalide
16 28.85 C12H16O2 193.12201 193.12230 −1.534 147, 175, 137, 105 Senkyunolide A
17 30.43 C12H14O2 191.10617 191.10665 −2.512 173, 145, 163, 155, 149, 117, 91, 135 Butylphthalide
18 31.19 C12H14O2 191.10637 191.10614 1.204 173, 145, 163, 155, 117, 149, 135, 107, 91 E-Ligustilide
19 33.70 C12H14O2 191.10617 191.10665 −2.512 145, 173, 163, 155, 149, 135 Z-Ligustilide