Table 2.
Qualitative results of blood ingredients in Qushi Huoxue ointment
|
No.
|
Compound
|
RT/minute
|
Formula
|
Reference ion
|
m/z
|
Annotation MW
|
Calc. MW
|
Mass error (ppm)
|
Sort
|
| 1 | L(-)-carnitine[24] | 1.253 | C7H15NO3 | [M+H]+1 | 162.11258 | 161.10519 | 161.10532 | 0.00013 | Amino acid derivatives |
| 2 | Emodin[25] | 16.835 | C15H10O5 | [M+H]+1 | 271.06018 | 270.05282 | 270.0529 | 0.00007 | Anthraquinones |
| 3 | Trigonelline[26] | 1.402 | C7H7NO2 | [M+H]+1 | 138.05501 | 137.04768 | 137.04773 | 0.00005 | Quaternary ammonium alkaloid |
| 4 | 1-heptanesulfonic acid | 21.624 | C7H16O3S | [M-H]-1 | 179.07375 | 180.08201 | 180.08102 | -0.00099 | Alkylsulfonic acid |
| 5 | 18-β-glycyrrhetinic acid[27] | 21.286 | C30H46O4 | [M-H]-1 | 469.33200 | 470.33961 | 470.33928 | -0.00033 | Triterpenes |
| 6 | Cyclo (leucylprolyl)[28] | 11.266 | C11H18N2O2 | [M+H]+1 | 211.14432 | 210.13683 | 210.13704 | 0.00021 | Diketopiperazines |
| 7 | DL-homoserine[29] | 1.307 | C4H9NO3 | [M+H]+1 | 120.06588 | 119.05824 | 119.0586 | 0.00036 | Non-proteinogenic amino acids |
| 8 | 2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid[30] | 8.669 | C12H12N2O2 | [M+H]+1 | 217.09747 | 216.08988 | 216.0902 | 0.00032 | β-carboline alkaloids |
| 9 | L-histidine[31] | 1.183 | C6H9N3O2 | [M-H]-1 | 154.06104 | 155.06948 | 155.06831 | -0.00116 | Proteinogenic amino acids |
| 10 | cis-resveratrol[32] | 11.887 | C14H12O3 | [M+H]+1 | 229.08614 | 228.07864 | 228.07886 | 0.00022 | Stilbenes |
| 11 | Glycitein[33] | 15.457 | C16H12O5 | [M+H]+1 | 285.07593 | 284.06847 | 284.0686 | 0.00012 | Isoflavones |
| 12 | 4-oxoproline[34] | 2.715 | C5H7NO3 | [M-H]-1 | 128.03416 | 129.04259 | 129.04144 | -0.00115 | Amino acid |
| 13 | N5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole-3,5-diamine | 6.652 | C8H13N7 | [M+H]+1 | 208.13333 | 207.12324 | 207.12605 | 0.00281 | Heterocyclic compounds |
| 14 | 2-phenoxypropanoic acid | 9.34 | C9H10O3 | [M-H]-1 | 165.05479 | 166.06299 | 166.06207 | -0.00092 | Carboxylic acids |
| 15 | Caffeic acid[35] | 18.577 | C9H8O4 | [M+H]+1 | 149.02333 | 180.04226 | 148.01604 | -32.02622 | Phenolic acid |
| 16 | (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-2H,3H,9aH-azuleno[6,5-b]yl(2Z)-2-methylbut-2-enoate] | 18.415 | C20H26O5 | [M+H]+1 | 369.17236 | 346.17802 | 368.16509 | 21.98706 | Esters |
| 17 | RKK | 20.151 | C18H38N8O4 | [M+H]+1 | 431.31555 | 430.3016 | 430.30821 | 0.00661 | Amino acids |
| 18 | (3R,4S)-4,6,8-Trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one | 10.277 | C11H12O6 | [M-H]-1 | 239.05597 | 240.06339 | 240.06325 | -0.00014 | Isocoumarin derivatives |
| 19 | Apigetrin[36] | 12.243 | C21H20O10 | [M-H]-1 | 431.09830 | 432.10565 | 432.10569 | 0.00004 | Flavonoids |