Table 1.
Tentative identification of metabolites in plasma, urine, and feces samples in Brahmi essence-treated groups.
| Metabolite ID |
Rt (min) |
p[1], p(corr)[1] Value | Detected m/z |
Assigned Ion | Detected MS/MS (% Abundance) | Error (ppm) |
Tentative Identification * |
|---|---|---|---|---|---|---|---|
| I. | Metabolites in plasma | ||||||
| 1 | 3.0 | 0.06, 0.20 | 101.0030 | - | 56.9650 (100) | - | UI |
| 2 | 3.1 | 0.07, 0.30 | 118.0863 | [M + H] + | 72.0807 (100),55.0543 (79),61.0399 (19),102.0112 (1) | −0.4 | Valine A, E, F |
| 3 | 3.2 | 0.06, 0.30 | 204.1241 | [M + H] + | 85.0289 (100), 60.0808 (12), 57.0334 (4), 144.1024 (2) | −6.7 | Acetylcarnitine A, E, F |
| 4 | 3.5 | 0.06, 0.30 | 182.0810 | [M + H] + | 91.0546 (100), 123.0444 (60), 77.0386 (13), 51.0231 (7), 65.0388 (3), 136.0336 (1) | 0.9 | Tyrosine A, E, F |
| 5 | 3.9 | 0.22, 0.30 | 132.1019 | [M + H] + | 86.0966 (100) | 0.8 | Leucine/isoleucine A, E, F |
| 6 | 5.3 | 0.15, 0.30 | 166.0861 | [M + H] + | 120.0814 (100), 103.0547 (43), 77.0388 (16), 131.0495 (1) | 1.5 | Phenylalanine A, E, F |
| 7 | 6.7 | 0.13, 0.30 | 205.0972 | [M + H] + | 146.061 (100), 118.0659 (87), 188.0718 (54), 84.9601 (24), 132.0812 (20), 91.0547 (13), 159.0924 (12), 65.0392 (1) | 0.3 | Tryptophan A, E, F |
| 8 | 13.1 | 0.06, 0.50 | 288.2169 | [M + H] + | 85.0293 (100), 60.0815 (9), 229.1462 (6), 57.0707 (4), 144.1014 (2) | 0.1 | Octanoylcarnitine A, E, F |
| 9 | 15.7 | 0.06, 0.50 | 316.2480 | [M + H] + | 85.0293 (100), 60.0813 (10), 257.1778 (7), 144.1028 (2), 57.0338 (2), 95.0855 (2), 214.9232 (1) | 0.7 | Decanoylcarnitine A, E, F |
| 10 | 16.5 | 0.12, 0.30 | 332.0700 | - | 95.0614 (100), 121.0409 (46), 164.0834 (22), 96.0645 (12) | - | UI |
| 11 | 18.8 | 0.08, 0.40 | 219.1872 | - | 78.0236 (13.5), 163.1257 (7), 191.1575 (1) | - | UI |
| 12 | 22.6 | 0.07, 0.30 | 494.3238 | [M + H] + | 184.0749 (44), 104.1075 (42), 311.261 (1), 258.1111 (1) | 0.8 | LysoPC (16:1(9Z)/0:0) A, D |
| 13 | 22.7 | 0.05, 0.40 | 400.3415 | [M + H] + | 85.0292 (93), 341.272 (11), 144.1042 (4), 239.2392 (3) | 1.6 | Palmitoylcarnitine A, E, F |
| 14 | 23.3 | 0.05, 0.30 | 426.3572 | [M + H] + | 85.0295 (50), 60.0809 (6), 367.2878 (4), 144.1027 (1), 297.2103 (1), 129.0791 (1), 95.0495 (1) | 1.4 | O-oleoylcarnitine A, D, E |
| 15 | 23.7 | 0.07, 0.30 | 544.3398 | [M + H] + | 184.0748 (31), 104.1079 (30), 526.3322 (5), 86.0968 (2), 60.0814 (2), 485.2559 (1) | −0.1 | LysoPC (20:4 (8Z,11Z, 14Z, 17Z)) A, C, D |
| 16 | 23.8 | 0.13, 0.30 | 520.3392 | [M + H] + | 104.1078 (34), 184.075 (33), 258.1124 (1), 337.2781 (1), 443.2566 (1) | 1.1 | LysoPC (18:2(9Z,12Z)/0:0) A, C, D |
| 17 | 25.5 | 0.24, 0.30 | 496.3398 | [M + H] + | 184.0752 (100), 104.1076 (1) | −0.1 | LysoPC (16:0/0:0) A, C, D |
| 18 | 26.6 | 0.13, 0.30 | 522.3556 | [M + H] + | 104.1077 (33), 184.075 (30) | 0.7 | LysoPC (18:1(9Z)) A, D |
| II | Metabolites in urine | ||||||
| 19 | 3.1 | 0.18, 0.10 | 114.0675 | [M + H] + | 59.0505 (48), 86.0733 (10), 72.0458 (1) | −12.5 | Creatinine A, D, F |
| 20 | 3.4 | 0.12, 0.20 | 144.1027 | [M + H] + | 58.0664 (100), 84.0827 (26), 72.0826 (14) | −5.5 | Proline betaine A, D |
| 21 | 7.5 | 0.06, 0.20 | 166.0870 | [M + H] + | 120.0839 (100), 103.0566 (5), 131.0521 (4), 77.0406 (1) | −4.5 | Phenylalanine A, E, F |
| 22 | 8.8 | 0.12, 0.30 | 318.2025 | [M + H] + | 157.0898 (31), 85.0302 (13), 241.1129 (13) 60.0820 (9), 111.0832 (2), 274.1261 (1) |
−0.5 | Valine-leucine-Serine B |
| 23 | 9.1 | 0.06, 0.20 | 256.1915 | [M + H2O] + | 85.0304 (86), 197.0503 (22), 57.0343 (5), 144.106 (4), 60.0821 (3) | −3.0 | Heptanoylcarnitine A |
| 24 | 9.5 | 0.05, 0.19 | 232.0283 | [M + H] + | 85.0306 (100), 173.0852 (25), 60.0821 (12) | −3.8 | Benzeneacetamide-4-O-sulphate A |
| 25 | 13.6 | 0.08, 0.20 | 196.0611 | [M + H] + | 121.032 (100), 65.0401 (2), 93.0757 (1) | −3.4 | 3-hydroxyhippuric acid A, D, E |
| 26 | 13.6 | 0.05, 0.20 | 432.2406 | - | 253.1501 (6), 85.0303 (2), 315.1423 (2), 297.1328 (1), 60.0813 (1), 144.1048 (1) | - | UI |
| 27 | 13.9 | 0.11, 0.20 | 300.2178 | - | 85.0302 (96), 251.1331 (13), 121.1035 (13) | - | UI |
| 28 | 14.7 | 0.05, 0.20 | 325.2272 | - | 86.098 (77), 91.0565 (51), 233.1712 (51), 85.0309 (9) | - | UI |
| III | Metabolites in feces | ||||||
| 29 | 2.8 | 0.08, 0.50 | 147.1143 | [M + H] + | 84.0464 (100), 102.0572 (33), 130.0529 (33), 56.0507 (6), 85.0493 (5) | −4.0 | Lysine A, F |
| 30 | 3.7 | 0.12, 0.30 | 130.0875 | [M + H] + | 84.083 (100), 59.0741 (1) | −9.6 | Cycloleucine A, F |
| 31 | 3.7 | 0.12, 0.30 | 160.1347 | [M + H] + | 101.062 (26), 60.0822 (2), 55.0553 (11), 83.0509 (7) | −9.3 | 2-aminooctanoic acid A |
| 32 | 4.0 | 0.09, 0.40 | 118.0878 | [M + H] + | 72.0824 (100), 59.0504 (29), 55.0553 (18) | −13.1 | 5-amino-pentanoic acid A |
| 33 | 4.1 | 0.08, 0.50 | 150.0596 | [M + H] + | 56.0507 (100), 104.0551 (81), 133.035 (63), 61.012 (34), 87.0281 (8) | −8.5 | Methionine A, F |
| 34 | 4.2 | 0.06, 0.40 | 182.0833 | [M + H] + | 136.0756 (100), 165.0544 (59), 123.0441 (34), 147.0439 (15), 91.0541 (10) | −9.0 | Tyrosine A, E, F |
| 35 | 4.7 | 0.09, 0.40 | 132.1032 | [M + H] + | 86.0959 (100), 69.0693 (9), 59.0483 (1) | 3.8 | Leucine/isoleucine A, E, F |
| 36 | 6.2 | 0.06, 0.40 | 182.0828 | [M + H] + | 136.0788 (100), 165.0585 (55), 123.0469 (34), 119.0518 (19), 147.0473 (15), 91.0562 (11) | −9.0 | Tyrosine A, E, F |
| 37 | 5.6 | 0.05, 0.3 | 150.0596 | [M + H] + | 104.0585 (100), 56.0526 (99), 133.0393 (65), 61.0139 (46), 87.0308 (8), 74.0274 (7) | −8.5 | Racemethionine A, D |
| 38 | 6.9 | 0.32, 0.40 | 132.1002 | [M + H] + | 86.0951 (100), 69.0686 (6) | 12.8 | Leucine/isoleucine A, E, F |
| 39 | 7.0 | 0.05, 0.40 | 264.1457 | [M + H] + | 246.1352 (100), 200.1293 (62), 228.1245 (48), 131.0581 (16), 86.0968 (14) | - | UI |
| 40 | 8.0 | 0.19, 0.40 | 166.0880 | [M + H] + | 120.084 (100), 103.0567 (5), 131.0522 (3), 149.0633 (1) | −10.5 | Phenylalanine A, E, F |
| 41 | 8.5 | 0.06, 0.30 | 229.1561 | [M + H] + | 86.0977 (100), 116.0725 (97), 70.0662 (11) | −6.2 | Leucyl-proline A, D |
| 42 | 9.2 | 0.10, 0.40 | 205.0988 | [M + H] + | 188.0755 (100), 146.0635 (42), 118.0679 (7) | −8.0 | L-tryptophan A, E, F |
| 43 | 12.8 | 0.11, 0.40 | 588.4181 | - | 566.4354 (100) | - | UI |
| 44 | 15.5 | 0.05, 0.30 | 398.3456 | - | 98.0989 (1) | - | UI |
| 45 | 19.1 | 0.06, 0.30 | 348.0668 | - | 111.0582 (100), 137.0380 (46), 180.0815 (28) | - | UI |
| 46 | 20.4 | 0.05, 0.60 | 455.3547 | [M + H] + | 369.2884 (16), 109.1039 (9), 437.3512 (9), 163. 0784 (3), 135.1195 (2) | −6.0 | Jujubogenin/ jujubogen isomer [15] |
| 47 | 23.0 | 0.06, 0.30 | 373.2754 | [M + H] + | 355.2726 (100), 337.2612 (6), 245.1600 (5), 107.0880 (2) | −4.5 | Cervonoyl ethanolamide A |
| 48 | 27.7 | 0.07, 0.60 | 455.3542 | [M + H] + | 369.2884 (16), 437.3526 (10), 109.1036 (8), 123.1199 (8) | −4.9 | Jujubogenin/ jujubogen isomer [15] |
| 49 | 28.2 | 0.10, 0.60 | 473.3656 | [M + H] + | 455.3624 (10), 437.3529 (7), 109.1041 (4), 123.1198 (3), 369.2888 (3) | −6.5 | Psuedojujubogenin [15] |
* The database and literature used for identification of selected features, where A = HMDB, B = METLIN, C = LIPID MAP, D = MetFrag, E = ChemSpider, F = Mass Bank; * UI- Unidentified.