Table 1.
Summary of tanshinone IIA metabolites by HPLC-Q-Exactive orbitrap.
| Peak | tR/min | Formula [M + H]− |
Theoretical Mass m/z |
Experimental Mass m/z |
Error (ppm) |
MS/MS Fragment Ions |
Identification/Reactions | Distribution | Sham Group |
Model Group |
|---|---|---|---|---|---|---|---|---|---|---|
| M0 | 4.25 | C19H21O5 | 329.1383 | 329.13809 | −0.791 | MS2[329]:283.1321(100),311.1268(50),265.1219(15),267.1371(11) |
|
2 | + | + |
| M1 | 4.36 | C19H17O5 | 325.107 | 325.10681 | −0.739 | MS2[325]:156.0764(100),110.0715(59),307.0952(26),279.1008(23),168.1015(22) |
|
1 | + | + |
| M2 | 4.75 | C18H17O3 | 281.1172 | 281.11703 | −0.679 | MS2[281];133.0645(100),263.1061(18),282.18024(12),281.1166(10) |
|
1 | + | |
| M3 | 4.81 | C19H17O4 | 309.1121 | 309.11163 | −3.409 | MS2[309]:204.1378(100),267.1695(12) |
|
1 | + | |
| M4 | 5.71 | C19H21O4 | 313.1435 | 313.14383 | 1.259 | MS2[313]:85.0289(100),313.2163(18),267.1378(13),295.2051(12) |
|
1 | + | |
| M5 | 5.72 | C19H21O4 | 313.1435 | 313.14368 | 0.78 | MS2[313]:313.2150(100),159.1167(54), 295.2049(53.32), 277.1943(35),314.2175(26) |
|
7 | + | |
| M6 | 6.2 | C19H19O5 | 327.1227 | 327.1226 | −0.062 | MS2[327]:327.1219(100),309.1113(69),281.1166(61),257.1166(40),328.2262(26) |
|
1,2 | + | + |
| M7 | 6.22 | C18H17O3 | 281.1172 | 281.11716 | −0.217 | MS2[281]:255.1009(100),149.0230(72),224.2004(47),263.1636(42),207.1012(36),279.1578(36),95.0860(35),81.0705(31) |
|
1 | + | + |
| M8 | 6.6 | C19H17O5 | 325.107 | 325.10724 | 0.584 | MS2[325]:325.1060(100),281.1164(21) |
|
2 | + | + |
| M9 | 6.84 | C18H17O2 | 265.1223 | 265.12241 | 0.391 | MS2[265]:247.1685(100),187.1476(51),191.1059(27),229.1576(23) |
|
1 | + | + |
| M10 | 6.85 | C19H19O4 | 311.1278 | 311.12766 | −0.404 | MS2[311]:265.1216(100),283.1315(46),266.1237(20),223.0749(15),311.1257(13),223.1116(10) |
|
1 | + | |
| M11 | 7.45 | C19H21O5 | 329.1383 | 329.1385 | 0.607 | MS2[329]:85.0653(100),311.2002(57),330.2246(41),109.1014(44) |
|
1 | + | + |
| M12 | 8.33 | C19H15O3 | 291.1015 | 291.10138 | −2.539 | MS2[291]:290.1094(100),292.1068(43),249.1576(24),273.1848(14) |
|
1,2,3,4,5,6 | + | |
| M13 | 8.7 | C19H19O5 | 327.1227 | 327.12234 | −2.777 | MS2[327]:281.1163(100),309.1108(99),327.1212(96),273.1114(40),256.1088(29),268.1200(18) |
|
1 | + | + |
| M14 | 8.75 | C18H17O5 | 313.107 | 313.10617 | 1.477 | MS2[313]:285.1116(100),313.1061(63),267.1010(37),295.0950(22),163.1107(13) |
|
2 | + | + |
| M15 | 9.01 | C19H21O3 | 297.1486 | 297.14819 | −1.114 | MS2[297]:297.1117(100),279.1011(18),251.1056(13),269.1168(11) |
|
2 | + | |
| M16 | 9.13 | C19H17O3 | 293.1172 | 293.11688 | −1.163 | MS2[293]:293.11655(100),275.1055(87),247.1115(37) |
|
1 | + | + |
| M17 | 9.14 | C18H17O4 | 297.1121 | 297.11234 | 0.688 | MS2[297]:297.1117(100),95.0859(27),226.6350(20),251.1056(13),269.1168(10) |
|
2 | + | |
| M18 | 9.27 | C19H17O3 | 293.1172 | 293.11694 | −2.829 | MS2[293]:293.1160(100),226.89243(51),275.1056(32) |
|
1 | + | + |
| M19 | 9.27 | C19H19O4 | 311.1278 | 311.1275 | −0.918 | MS2[311]:275.1058(100),293.1164(72),196.1691(40),311.1268(39),265.1217(33),283.1163(12), |
|
1,2,3,4,5 | + | + |
| M20 | 9.46 | C25H27O9 | 471.165 | 471.16409 | −1.844 | MS2[471]:295.1321(100),277.1219(19) |
|
1 | + | |
| M21 | 9.6 | C18H19O2 | 267.138 | 267.13748 | −1.783 | MS2[267]:267.1369(100),225.1957(42),238.9165(18),211.06177(14) |
|
2 | + | + |
| M22 | 9.61 | C19H21O5 | 329.1383 | 329.13785 | −1.52 | MS2[329]:329.1373(100),299.0907(91),311.1269(39),283.1310(12),109.1012(12) |
|
1 | + | + |
| M23 | 9.61 | C19H19O6 | 343.1176 | 343.11746 | −0.451 | MS2[343]:279.1009(100),283.0957(63),325.1058(46),343.1167(31),297.1111(21),253.0853(17) |
|
1 | + | |
| M24 | 9.76 | C19H17O4 | 309.1121 | 309.1116 | −3.507 | MS2[309]:265.1217(100),309.1113(82) |
|
2 | + | |
| M25 | 9.87 | C19H21O4 | 313.1435 | 313.14352 | 0.269 | MS2[313]:84.9603(100),267.9286(58),313.1438(34),219.9089(14),238.9163(10) |
|
1,2 | + | + |
| M26 | 10.28 | C18H17O2 | 265.1223 | 265.12225 | −0.212 | MS2[265]:265.1215(100),201.0485(30),210.0539(20) |
|
2 | + | |
| M27 | 10.3 | C19H19O5 | 327.1227 | 327.12253 | −0.52 | MS2[327]:281.1165(100),309.1111(32),257.1163(14) |
|
2 | + | |
| M28 | 10.62 | C19H17O3 | 293.1172 | 293.11682 | −3.239 | MS2[293]:293.1165(100),275.1059(31),247.1111(25),278.0929(13) |
|
1 | + | + |
| M29 | 10.7 | C21H22O4N | 352.1544 | 352.15411 | −0.638 | MS2[352]:333.1089(100),352.1579(39),310.1425(38),210.1493(12),283.1340(10) |
|
1,2,5 | + | |
| M30 | 11.28 | C19H19O4 | 311.1278 | 311.12796 | 0.561 | MS2[311]:293.1163(100),311.1261(39),275.1052(25),247.1188(24),265.1222(17),286.6728(15),283.1318(10) |
|
2 | + | |
| M31 | 11.48 | C19H19O6 | 343.1176 | 343.11761 | -0.014 | MS2[343]:323.2511(100),341.2621(56),325.1058(44),343.1141(26),297.1100(20) |
|
1 | + | |
| M32 | 11.58 | C18H17O4 | 297.1121 | 297.11255 | 1.395 | MS2[297]:297.1112(100),81.0704(24),279.1004(19),97.1015(11) |
|
2 | + | + |
| M33 | 11.93 | C19H21O4 | 313.1435 | 313.14343 | −0.018 | MS2[313]:313.1421(100),271.1320(32),297.1496(28),267.1379(25),295.1332(17),107.0859(11) |
|
2 | + | + |
| M34 | 12.37 | C20H21O4 | 325.1434 | 325.14365 | 0.659 | MS2[325]:325.1423(100),265.1214(43),209.1167(41),279.1377(18) |
|
2 | + | |
| M35 | 13.09 | C19H21O4 | 313.1435 | 313.14322 | −0.689 | MS2[313]:313.1419(100),295.1322(39),267.1371(18),83.96021(11) |
|
2 | + | + |
| M36 | 13.53 | C18H17O4 | 297.1121 | 297.11194 | −2.504 | MS2[297]:269.1164(100),287.1276(21),297.1116(20),270.1204(19),109.1012(12) |
|
1 | + | + |
| M37 | 13.68 | C18H17O5 | 313.107 | 313.10715 | 0.319 | MS2[313]:285.1117(100),269.1169(85),313.1065(58),267.10065(41)295.0972(26) |
|
2 | + | + |
Note: tR: retention time; 1: urine; 2: feces; 3: heart; 4: liver; 5: kidney; 6: brain; 7: plasma; +: detected.