A | B | C | D | |
Time (min) | Flow (mL/min) | A (%) | B (%) | |
Initial | 0.400 | 90.0 | 10.0 | |
2.00 | 0.400 | 90.0 | 10.0 | |
7.00 | 0.400 | 10.0 | 90.0 | |
9.00 | 0.400 | 10.0 | 90.0 | |
11.00 | 0.400 | 90.0 | 10.0 | |
13.00 | 0.400 | 90.0 | 10.0 |
A | B | C | |
Parameters | Positive Ion Mode | Negative Ion Mode | |
Source temperature (°C) | 140 | 140 | |
Desolvation temperature (°C) | 550 | 550 | |
Desolvation flow (L/h) | 900 | 900 | |
Capillary (kV) | 3 | 2.5 | |
Sampling cone (kV) | 30 | 40 | |
Cone gas flow (L/h) | 10 | 50 |
A | B | C | D | E | F | G | H | I | J | |
Compound | Compound ID | Adducts | Formula | Score | Fragmentation Score | Mass Error (ppm) | Isotope Similarity | Description | Annotation Confidence Level* | |
Mode Negative | ||||||||||
4.58_245.0920m/z | HMDB0004259 | M-H2O-H | C13H16N2O4 | 38,4 | 0 | -4,29 | 96,9 | Acetyl-N-formyl-5-methoxykynurenamine | 3 | |
8.13_301.2162m/z | HMDB0011134 | M-H2O-H | C20H32O3 | 39,9 | 5,12 | -3,30 | 98,4 | 5-HETE | 2 | |
9.00_305.2475m/z | HMDB0002925 | M-H | C20H34O2 | 38,7 | 0 | -3,67 | 97,8 | 8,11,14-Eicosatrienoic acid | 3 | |
8.59_329.2473m/z | HMDB0001976 | M-H | C22H34O2 | 38,8 | 0 | -4,08 | 98,8 | Docosapentaenoic acid (22n-6) | 3 | |
8.49_303.2320m/z | HMDB0001043 | M-H | C20H32O2 | 40,3 | 5,73 | -3,27 | 99,6 | Arachidonic acid | 2 | |
0.61_232.0824m/z | HMDB0012150 | M+FA-H | C8H13NO4 | 40 | 11,7 | -1,46 | 90,2 | 2-Keto-6-acetamidocaproate | 2 | |
0.61_134.0460m/z | HMDB0000056 | M+FA-H | C3H7NO2 | 39,8 | 4,66 | 1,51 | 96,0 | beta-Alanine | 2 | |
0.54_802.6697m/z | HMDB0013408 | M-H | C46H94NO7P | 37,1 | 0 | 0,29 | 85,9 | PC(o-16:0/22:0) | 3 | |
1.67_291.0973m/z | HMDB0011741 | M-H2O-H | C14H18N2O6 | 38,7 | 0 | -4,25 | 98,5 | gamma-Glutamyltyrosine | 3 | |
3.52_241.1184m/z | HMDB0011170 | M-H2O-H | C11H20N2O5 | 41,1 | 13,4 | -3,83 | 96,4 | gamma-Glutamylisoleucine | 2 | |
0.75_151.0247m/z | HMDB0000139 | M+FA-H | C3H6O4 | 39,5 | 3,17 | -0,62 | 95,0 | Glyceric acid | 2 | |
Mode Positive | ||||||||||
0.56_251.1008n | HMDB0000101 | M+Na, M+K, M+H, M+H-H2O | C10H13N5O3 | 39 | 5,71 | -4,30 | 94,5 | Deoxyadenosine | 2 | |
0.54_139.0743n | HMDB0012234 | M+H-H2O, M+H | C6H9N3O | 39,6 | 10,2 | -2,20 | 90,2 | Histidinal | 2 | |
4.43_407.1214m/z | HMDB0062198 | M+ACN+H | C12H19N3O8S | 38,9 | 3,93 | -4,58 | 96,0 | 2-S-glutathionyl acetate | 2 | |
1.39_298.0970m/z | HMDB0001173 | M+H | C11H15N5O3S | 43,5 | 19 | 0,59 | 98,9 | 5'-Methylthioadenosine | 2 | |
0.77_153.0402m/z | HMDB0000292 | M+H | C5H4N4O2 | 39,6 | 4,75 | -3,13 | 97,2 | Xanthine | 2 | |
0.65_152.0566m/z | HMDB0000132 | M+H | C5H5N5O | 40,6 | 4,18 | -0,46 | 99,4 | Guanine | 2 | |
0.50_364.2445m/z | HMDB0011531 | M+ACN+Na | C17H32O4 | 38,8 | 0,505 | -4,36 | 98,6 | MG(0:0/14:1(9Z)/0:0) | 2 |