Page 85 - 《中国药科大学学报》2025年第5期

第 56 卷第 5 期 谭玥玥，等：基于网络药理学研究藏茴香入血成分抗白癜风的作用机制 617

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No. t R /min Formula Adduct Measured(m/z) Error (×10 ) Fragment Compound
9 17.55 C 10 H 12 O 5 S [M−H] − 243.033 0 3.3 163,148 Raspberry ketone sulfate
10 18.05 C 9 H 10 O 3 [M−H] − 245.012 9 −1.0 245,165,150,121 Ethylparaben sulfate
11 18.17 C 12 H 14 N 6 [M−H] − 241.119 2 −1.7 79,163,198 2,4-Diamino-6-phenyl-5,6,7,8-
tetrahydropteridine
12 19.72 C 10 H 10 O 7 S [M−H] − 273.007 8 −0.1 193,178,149,134 Ferulic acid-4-O-sulfate
13 21.24 C 29 H 22 O 3 [M−H] − 417.151 3 5.2 75,85,160,417 2-[[3,4-Dihydroxy-5-
(hydroxymethyl)oxolan-2-yl]oxymethyl]-
6-(2-methylbutoxy)oxane-3,4,5-triol
14 21.90 C 16 H 12 O 5 [M−H] − 283.082 8 5.5 268 Acacetin
15 22.52 C 16 H 26 O 9 [M−H] − 361.149 9 2.7 226,175,113 Gibboside
16 23.58 C 24 H 22 O 15 [M−H] − 549.087 5 −1.0 255,271,300,505 Quercetin-3-O-malonylglucoside
17 25.54 C 13 H 14 O 3 N 2 [M−H] − 245.093 2 2.2 74,116,203,145 N-acetyl-DL-tryptophan
18 26.85 C 6 H 12 O 3 N 3 [M−H] − 173.081 2 −1.0 83,111,129,173 Suberic acid
19 27.55 C 7 H 5 O 3 [M−H] − 137.023 4 −3.4 93,137 3-Hydroxybenzoic acid
20 32.57 C 21 H 18 O 15 S [M−H] − 541.030 5 0.3 461,285,229,175 Kaempferol-3-glucuronide-7-sulfate
21 32.65 C 18 H 18 O 7 [M−H] − 345.155 5 1.7 327,300,227,169,139 Cremastranone
22 33.26 C 10 H 13 O 2 [M−H] − 165.091 3 −1.4 97,165 Perillic acid
23 33.81 C 21 H 18 O 15 S [M−H] − 571.040 3 3.9 491,315,300 Kaempferol-3-O-acetyl-glucoside+SO 3
24 36.26 C 21 H 18 O 13 [M−H] − 477.066 4 −0.8 151,179,301 Quercetin-3-O-glucuronide
25 37.91 C 18 H 11 O 3 N [M−H] − 187.096 9 −0.5 97,125,187 Azelaic acid
26 38.50 C 25 H 24 O 12 [M−H] − 515.119 0 2.5 353,191,179,135 Isochlorogenic acid
27 38.55 C 15 H 10 O 6 [M−H] − 285.054 8 −2.7 151,213,229,257 Kaempferol
28 38.56 C 21 H 20 O 12 [M−H] − 463.086 6 −1.3 85,287 Isoquercetin
29 38.89 C 26 H 36 O 9 [M+H] + 501.063 4 5.8 325,307,163 Bakuchiol-glucuronide
30 39.15 C 30 H 36 O 15 S [M−H] − 667.117 1 −1.6 574,491,315,300,271 Kaempferol-3-O-acetyl-
glucoside+SO 3 +glu
31 40.44 C 9 H 6 O 3 [M+H] + 163.039 1 0.9 135,133,119,105 7-Hydroxycoumarin
32 41.74 C 9 H 17 O 2 [M−H] − 157.122 3 0.2 157 Pelargonic acid
33 41.74 C 10 H 17 O 4 [M−H] − 201.112 5 −1.0 139,157,183,201 3-tert-Butyladipic acid
34 42.06 C 23 H 24 O 12 [M−H] − 491.083 8 2.5 869,491,315,300,271 Rhamnazin-3-O-β-D-glucopyranoside
35 42.73 C 25 H 24 O 12 [M−H] − 515.119 0 2.3 353,191,179,173,135 Isochlorogenic acid
36 43.28 C 21 H 18 O 12 [M−H] − 461.073 6 3.6 285,229 Kaempferol-3-glucuronide
37 44.12 C 21 H 18 O 12 [M−H] − 461.073 6 3.4 285,229 Kaempferol-3-glucuronide
38 44.75 C 6 H 6 O 5 S [M−H] − 189.019 5 3.3 125,160 3,4-Dihydroxybenzenesulfonic acid
39 47.35 C 10 H 9 O 4 [M−H] − 193.050 1 0.1 121,193 Isoferulic acid
40 49.15 C 10 H 18 O 3 [M−H] − 185.080 9 0.3 123,141 10-Hydroxy-2-decenoic acid
41 58.31 C 7 H 6 O 5 [M−H] − 169.122 2 −0.8 125,160 Gallic acid
42 58.40 C 17 H 33 O 11 [M−H] − 413.200 5 −4.3 97,413 5-Hydroxy-2,2,6,6-tetramethyl-4-[2-
methyl-1-[2,4,6-trihydroxy-3-(2-
methylpropanoyl)phenyl]propyl]cyclohex
-4-ene-1,3-dione
43 74.93 C 12 H 21 O 4 [M−H] − 229.144 3 1.4 167,211,229 Dodecanedioic acid
44 77.90 C 15 H 21 O 4 [M−H] − 265.144 4 1.5 191,221,247,265 8,9-Dihydroxy-2,10,10-
1,5
trimethyltricyclo[6.3.0.0 ]undec-6-ene-
6-carboxylic acid
45 79.42 C 17 H 25 O 4 [M−H] − 293.175 8 1.7 59,149,231,293 2-(6-Hydroxy-1-methyl-2-methylidene-9-
3,8
propan-2-yl-5-oxatricyclo[5.4.0.0 ]
undecan-4-yl) acetic acid