Table 1 Chemical components of SMY
From: Shengmai Yin formula modulates the gut microbiota of spleen-deficiency rats
Number | tR/min | Ion peak | δ/ppm | Molecular formula | Fragment ion | Compound |
|---|---|---|---|---|---|---|
1 | 1.36 | 191.05537[M−H]− | 3.84 | C7 H12 O6 | 127.03906,93.03358,85.02847 | D-(−)-Quinic acid |
2 | 1.46 | 173.04488[M−H]− | 3.82 | C7 H10 O5 | 137.02368,111.00795,111.04430,93.03369,85.02858 | Shikimic acid |
3 | 2.41 | 143.03433[M+H]+ | − 2.19 | C6 H6 O4 | 125.02372,97.02904 | cis,cis-Muconic acid |
4 | 2.77 | 169.01361[M−H]− | 3.74 | C7 H6 O5 | 125.02351 | Gallic acid |
5 | 3.95 | 154.05022[M+H]+ | − 1.87 | C7 H7 N O2 | 126.05517 | 3-Aminosalicylic acid |
6 | 4.50 | 220.11823[M+H]+ | − 0.96 | C9 H17 N O5 | 202.10765,184.09728,124.07614,116.03467,90.05563 | Pantothenic acid |
7 | 5.03 | 113.06023[M+H]+ | − 4.58 | C6 H8 O2 | 95.04972,85.06541 | Sorbic acid |
8 | 5.38 | 153.01875[M−H]− | 3.96 | C7 H6 O4 | 123.00771,109.02868,108.02083,95.01298,85.02846 | Gentisic acid |
9 | 5.41 | 173.00856[M−H]− | 3.63 | C6 H6 O6 | 111.00781 | trans-Aconitic acid |
10 | 5.98 | 337.09299[M−H]− | − 0.07 | C16 H18 O8 | 191.05562,163.03938,119.04932 | 3-p-Coumaroylquinic acid |
11 | 6.03 | 353.08786[M+H]+ | − 0.93 | C16 H18 O9 | 191.05598,179.03450,173.04495,135.04433,93.03380 | Neochlorogenic acid |
12 | 6.53 | 353.08832[M−H]− | − 0.95 | C16 H18 O9 | 191.05559 | Chlorogenic acid |
13 | 6.60 | 167.03435[M−H]− | 3.78 | C8 H8 O4 | 152.01073 | Vanillic acid |
14 | 7.13 | 177.01866[M−H]− | 3.63 | C9 H6 O4 | 133.02861,105.03360,89.03863 | Esculetin |
15 | 7.51 | 179.03439[M−H]− | 3.28 | C9 H8 O4 | 135.04424 | Caffeic acid |
16 | 7.53 | 140.03442[M+H]+ | − 1.8 | C6 H5 N O3 | 112.0398 | 6-Hydroxynicotinic acid |
17 | 7.58 | 193.0498[M+H]+ | − 1.57 | C10 H8 O4 | 165.05478,137.05975 | 5,7-Dihydroxy-4-methylcoumarin |
18 | 7.88 | 211.13313[M+H]+ | − 1.09 | C12 H18 O3 | 193.12248,175.11176,151.11180,133.10124,123.08053 | Jasmonic acid |
19 | 7.99 | 153.05502[M−H]− | 4.51 | C8 H10 O3 | 138.03146,109.02866 | Vanillyl alcohol |
20 | 8.25 | 127.03925[M+H]+ | − 4.24 | C6 H6 O3 | 109.02896,81.03424 | Maltol |
21 | 9.16 | 121.06519[M+H]+ | − 3.35 | C8 H8 O | 103.05474,93.07050,91.05482 | Acetophenone |
22 | 9.23 | 167.03456[M−H]− | 3.78 | C8 H8 O4 | 152.01074,111,00,785 | Vanillic acid |
23 | 9.62 | 197.11755[M+H]+ | − 3.04 | C11 H16 O3 | 179.10684,161.09627,135.11705,133.10144,107.08598 | Loliolide |
24 | 9.68 | 165.05519[M−H]− | 3.24 | C9 H10 O3 | 147.04446,121.02873,119.04942,72.99212 | D( +)-Phenyllactic acid |
25 | 9.82 | 303.05109[M−H]− | − 0.2 | C15 H12 O7 | 285.04037,125.02352 | Taxifolin |
26 | 9.94 | 153.05486[M+H]+ | − 1.8 | C8 H8 O3 | 135.0442 | 2-Anisic acid |
27 | 9.97 | 205.08188[M−H]− | − 0.03 | C11 H13 N O3 | 164.07118,147.04456 | N-Acetyl-L-phenylalanine |
28 | 10.01 | 163.03943[M−H]− | 4.54 | C9 H8 O3 | 119.04939 | 3-Coumaric acid |
29 | 10.07 | 193.05038[M−H]− | 2.53 | C10 H10 O4 | 178.02650,149.00001,134.03650 | Ferulic acid |
30 | 10.11 | 223.06119[M−H]− | 0.18 | C11 H12 O5 | 208.03734,193.01373,164.04703,149.02371,121.02860 | Sinapinic acid |
31 | 10.54 | 197.11781[M+H]+ | − 2.83 | C11 H16 O3 | 179.10692,161.09637,135.11708,133.10147, | Loliolide |
32 | 10.78 | 193.05014[M−H]− | 0.34 | C10 H10 O4 | 178.02655,134.03648 | Ferulic acid |
33 | 10.80 | 221.19048[M+H]+ | − 0.81 | C15 H24 O | 203.17960,147.11691,119.08584,109.10159,105.07030 | (-)-Caryophyllene oxide |
34 | 10.84 | 225.07610[M+H]+ | − 1.36 | C11 H12 O5 | 207.06557,175.03934,147.04431,119.04958,91.05489 | Sinapinic acid |
35 | 11.62 | 609.14636[M−H]− | − 0.83 | C27 H30 O16 | 301.03519,300.02737,271.02457,243.02968 | Rutin |
36 | 11.64 | 463.08810[M−H]− | − 0.59 | C21 H20 O12 | 301.03540,300.02747,271.02469,255.02977,243.02968 | Quercetin-3β-D-glucoside |
37 | 12.03 | 433.07727[M−H]− | − 0.86 | C20 H18 O11 | 301.03549,300.02722,271.02472,255.02969,243.02960 | quercetin-3-O-pentoside |
38 | 12.10 | 137.13268[M+H]+ | − 0.84 | C10 H18 O | 95.08604,81.07051 | Eucalyptol |
39 | 12.48 | 287.09183[M+H]+ | − 1.25 | C16 H14 O5 | 167.03418 | Sakuranetin |
40 | 12.72 | 265.14398[M+H]+ | − 1.26 | C15 H20 O4 | 247.13326,209.08113,163.07553,135.08072,107.08610 | ( ±)-Abscisic acid |
41 | 12.80 | 447.09378[M−H]− | − 1.93 | C21 H20 O11 | 285.04077,284.03268,255.02979,227.03462 | Astragalin |
42 | 13.33 | 193.04997[M−H]− | 2.53 | C10 H10 O4 | 178.02667,149.06006,134.03658 | Ferulic acid |
43 | 13.36 | 253.17989[M+H]+ | − 0.31 | C15 H24 O3 | 235.16960,127.07537,99.08104,85.06549,81.07063 | (4R,4aS,8aS)-4-Hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone |
44 | 13.88 | 191.03427[M−H]− | 3.7 | C10 H8 O4 | 147.04442,102.94783 | 5,7-Dihydroxy-4-methylcoumarin |
45 | 14.74 | 271.06119[M−H]− | 0.06 | C15 H12 O5 | 151.00288,119.04927,107.01289,93.03358,83.01283 | Naringenin |
46 | 16.05 | 209.11769[M+H]+ | − 2.24 | C12 H16 O3 | 194.09410,181.08620,178.09917,168.07838,121.06514 | β-Asarone |
47 | 16.45 | 237.18507[M+H]+ | − 1.56 | C15 H24 O2 | 219.17474 | Dihydroartemisinic acid |
48 | 16.64 | 285.07699[M−H]− | 0.44 | C16 H14 O5 | 165.01868,119.04929 | 5,7-Dihydroxy-4-(4-methoxyphenyl)-2-chromanone |
49 | 16.82 | 237.18541[M+H]+ | − 1.9 | C15 H24 O2 | 219.17458 | Curcumol |
50 | 16.88 | 433.22235[M+H]+ | − 0.29 | C24 H32 O7 | 415.21173,384.19327,369.17017,346.14090,338.1512 | Schisandrin |
51 | 17.75 | 327.21774[M−H]− | − 0.6 | C18 H32 O5 | 211.13344,111.00777 | Corchorifatty acid F |
52 | 18.08 | 327.21805[M−H]− | − 0.6 | C18 H32 O5 | 242.98550,211.13348,183.13852,97.06501,85.02849 | Corchorifatty acid F |
53 | 18.37 | 769.47351[M−H]− | 1.08 | C41 H70 O13 | 637.43298,475.37967,113.02346,101.02346,71.01279 | 20(R)-Notoginsenoside R2 |
54 | 18.45 | 343.11826[M+H]+ | − 1.15 | C19 H18 O6 | 135.04422 | Methylophiopogonanone A |
55 | 18.64 | 531.22351[M+H]+ | − 1.64 | C28 H34 O10 | 401.15988,383.14908,352.13083,341.10263,337.10757 | Gomisin D |
56 | 18.78 | 783.48883[M−H]− | 1.07 | C42 H72 O13 | 637.43164,475.37878,391.28574,101.02344,71.01279 | 20(R)-Ginsenoside Rg2 |
57 | 18.90 | 769.47498[M−H]− | 1.04 | C41 H70 O13 | 637.43268,475.38022,115.91991,101.02350,71.01286 | 20(R)-Notoginsenoside R2 |
58 | 18.90 | 501.24854[M+H]+ | − 0.77 | C28 H36 O8 | 401.19583,370.17758,369.16953,337.14297,323.12762 | Angeloylgomisin H |
59 | 18.94 | 637.43054[M−H]− | 0.69 | C36 H62 O9 | 637.43323,475.38144,161.04483,113.02383,101.02373 | 20(R)-Ginsenoside Rh1 |
60 | 19.09 | 783.48932[M−H]− | 1.07 | C42 H72 O13 | 637.43451,475.38000,391.28564,113.02354,101.02354 | 20(R)-Ginsenoside Rg2 |
61 | 19.19 | 433.22247[M+H]+ | − 0.37 | C24 H32 O7 | 415.21188,384.19351,369.16995,353.17542,322.15680 | Schisandrin |
62 | 19.34 | 637.43042[M−H]− | 0.7 | C36 H62 O9 | 637.43121,475.38043,161.04475,101.02357 | 20(R)-Ginsenoside Rh1 |
63 | 19.44 | 501.24823[M+H]+ | 0.02 | C28 H36 O8 | 401.19647,370.17783,369.17078,337.14359,323.12793 | Angeloylgomisin H |
64 | 19.59 | 129.17468[M+H]+ | − 0.72 | C15 H22 O | 137.13260,123.11709,95.08604,83.04976,81.07051 | Zerumbone |
65 | 19.70 | 457.36844[M+H]+ | − 1.24 | C30 H48 O3 | 439.35272,439.17239,203.17969,191.17955,189.16400 | Oleanolic acid |
66 | 19.83 | 237.18520[M+H]+ | − 2.12 | C15 H24 O2 | 219.17482,201.16435,161.13277,159.11711,119.08590 | Curcumol |
67 | 19.85 | 219.17484[M+H]+ | − 0.72 | C15 H22 O | 201.1.06405,161.13274,159.11716,119.08595,105.07041 | Nootkatone |
68 | 20.03 | 219.17474[M+H]+ | − 0.72 | C15 H22 O | 159.11697,109.10164,95.08614 | Nootkatone |
69 | 20.25 | 293.17603[M−H]− | 0.38 | C17 H26 O4 | 236.10509,221.15431,220.14641 | 6-Gingerol |
70 | 20.28 | 219.17447[M+H]+ | − 0.72 | C15 H22 O | 201.16428,145.10139,135.11708,109.10167,93.07056 | Nootkatone |
71 | 20.45 | 389.19641[M+H]+ | − 1.68 | C22 H28 O6 | 357.17053,325.14389,288.09998,287.09196,227.07072 | 3-(5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-10-yl)hexanoic acid |
72 | 20.72 | 403.21173[M+H]+ | − 0.46 | C23 H30 O6 | 371.18570,333.13324,302.11505,301.10706,287.09171 | Schisanhenol |
73 | 21.12 | 313.23868[M−H]− | − 1.38 | C18 H34 O4 | 295.22781,183.13847,129.09103,99.08048 | ( ±)12(13)-DiHOME |
74 | 21.22 | 403.21201[M+H]+ | − 0.47 | C23 H30 O6 | 371.18558,340.16702,302.11496,287.09161,227.07039 | Schisanhenol |
75 | 21.59 | 341.1026[M−H]− | 0.13 | C19 H18 O6 | 206.05794,178.06284 | Methylophiopogonanone A |
76 | 21.68 | 315.25345[M+H]+ | − 0.75 | C18 H34 O4 | 183.13847,129.09116,99.08051 | ( ±)12(13)-DiHOME |
77 | 22.08 | 417.22736[M+H]+ | − 0.49 | C24 H32 O6 | 402.20383,347.14920,316.13083,301.10721,285.11203 | Schizandrin A |
78 | 22.10 | 737.41095[M−H]− | 0.49 | C39 H62 O13 | 163.06015,119.03417,101.02347,89.02344,71.01279 | Polyphyllin VI |
79 | 22.50 | 413.30502[M+H]+ | 0 | C27 H40 O3 | 395.29483,269.19028,251.17978,157.10143,145.10144 | Testosterone cypionate |
80 | 23.22 | 425.37814[M+H]+ | 0.8 | C30 H48 O | 121.10139,109.10157,107.08596,95.08605,81.07049 | Lupenone |
81 | 23.44 | 401.19589[M+H]+ | − 0.02 | C23 H28 O6 | 300.09918 | NCGC00163663-02! |
82 | 23.46 | 425.37805[M+H]+ | 0.79 | C30 H48 O | 135.11716,109.10172,107.08609,95.08617,81.07062 | Lupenone |
83 | 24.06 | 443.38809[M+H]+ | 0.58 | C30 H50 O2 | 425.37762,207.17442,135.11687,95.08601,81.07048 | Betulin |
84 | 24.06 | 425.37738[M+H]+ | 0.78 | C30 H48 O | 121.10150,109.10164,107.08601,95.08609.91.05466 | Lupenone |
85 | 24.07 | 783.48846[M−H]− | 1.57 | C42 H72 O13 | 621.43500,161.04472,113.02341,101.02339,71.01275 | 20(R)-Ginsenoside Rg3 |
86 | 24.26 | 443.38806[M+H]+ | 0.82 | C30 H50 O2 | 425.37790,207.17436,109.10152,95.08606,81.07048 | Betulin |
87 | 24.26 | 783.48883[M−H]− | 1.56 | C42 H72 O13 | 113.02341,101.02339,71.01274 | 20(R)-Ginsenoside Rg3 |
88 | 24.70 | 425.37808[M+H]+ | 0.78 | C30 H48 O | 147.11687,107.11687,109.10153,95.08601,81.07049 | Lupenone |
89 | 25.09 | 431.31549[M+H]+ | 0.23 | C27 H42 O4 | 287.20078,269.18994,251.17944,139.07545,121.06513 | Ruscogenin |
90 | 25.09 | 413.30848[M+H]+ | 0.41 | C27 H40 O3 | 269.19000,251.17937,210.14043,145.10138,115.07576 | Testosterone cypionate |
91 | 25.40 | 415.32138[M+H]+ | − 0.46 | C27 H42 O3 | 271.20599,253.19543,157.10149 | Diosgenin |
92 | 25.66 | 415.3208[M+H]+ | − 0.46 | C27 H42 O3 | 271.20615,253.19553,157.10158 | Diosgenin |
93 | 25.75 | 425.37756[M+H]+ | 0.8 | C30 H48 O | 135.11699,109.10159,107.08597,95.08607,81.07052 | Lupenone |
94 | 26.04 | 425.37726[M+H]+ | 0.79 | C30 H48 O | 123.11709,109.10161,107.08597,95.08606,81.07053 | Lupenone |
95 | 26.04 | 443.38800[M+H]+ | 0.62 | C30 H50 O2 | 425.37799,207.17436,189.16388,95.08603,81.07047 | Betulin |
96 | 26.11 | 415.32059[M+H]+ | − 0.52 | C27 H42 O3 | 271.20575,253.19521,157.10138 | Diosgenin |
97 | 26.25 | 355.28464[M+H]+ | − 0.22 | C21 H38 O4 | 263.23706,245.22650,109.10155,95.08602,81.07050 | 1-Linoleoyl glycerol |
98 | 26.96 | 415.32141[M+H]+ | − 0.46 | C27 H42 O3 | 271.20563,253.19502,157.10127 | Diosgenin |
99 | 27.03 | 425.37860[M+H]+ | 0.78 | C30 H48 O | 105.07032 | Lupenone |
100 | 27.64 | 283.26416[M−H]− | 0.11 | C18 H36 O2 | 163.11212,107.04922 | Stearic acid |
101 | 27.96 | 338.34177[M+H]+ | − 0.08 | C22 H43 N O | 321.31552,97.10168,83.08614,69.07059 | Erucamide |
102 | 30.91 | 415.32095[M+H]+ | − 0.79 | C27 H42 O3 | 271.20575,253.19533,157.10135 | Diosgenin |