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Table 2 Database annotated metabolites detected in healthy EBC

From: Determining the presence of asthma-related molecules and salivary contamination in exhaled breath condensate

Compound Database Annotation Formula Mode RT (min) Mass m/z Adduct ppm error Identifier
C25-Allenic-apo-aldehyde C25 H34 O3 + 8.24 382.2508 383.2579 [M + H]+ 0.52 KEGG: C14044
LMPR01070293
19α-19-Hydroxy-3,11-dioxo-12-ursen-28-oic C29 H42 O5 + 8.40 470.3055 471.3124 [M + H]+ 3.35 HMDB38683
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione C13 H18 O4 + 10.55 238.1205 261.1105 [M + Na]+ 5.21 HMDB33191
Planinin C21 H22 O6 - 13.10 370.1416 369.1348 [M-H]- 1.88 HMDB38236
25-Hydroxyvitamin D2-25-glucuronide C34 H52 O8 + 8.34 588.3685 606.4037 [M + NH4]+ 3.81 KEGG: C03033
HMDB10342
3-Deoxy-3-azido-25-hydroxyvitamin D3 C27 H43 N3 O + 7.69 425.3406 446.2932 [M + K-H2O]+ 2.64 LMST03020677
3-keto Fusidic acid C31 H46 O7 + 8.03 530.3267 548.3616 [M + NH4]+ 5.04 HMDB60745
Mumefural C12 H12 O9 - 8.36 300.0481 299.0388 [M-H]- 6.58 HMDB35179
3-Oxooctanoic acid C8 H14 O3 + 8.09 158.0940 159.1007 [M + H]+   HMDB10721
Fluometuron C10 H11 F3 N2 O - 9.40 232.0823 463.1564 [2 M-H]- 1.49 KEGG: C18853
Dibenzyl ether C14 H14 O - 13.73 198.1039 197.0967 [M-H]- 2.85 HMDB32078
Marmesin rutinoside C26 H34 O13 + 10.16 554.1999 537.1973 [M + H-H2O]+ 1.12 HMDB41413
Amitraz C19 H23 N3 + 7.79 293.1892 316.1790 [M + Na]+ 4.13 KEGG: C10995
CAS: 33089-61-1
Glutamyl-Glycine C10 H7 N3 O + 11.72 223.0123 224.0203 [M + K-H2O]+ 3.63 HMDB28819
de-Hypoxanthine futalosine C14 H16 O7 + 1.77 296.0896 149.0523 [M + 2H]2+ 0.78 KEGG: C17010
Diethyltoluamide (DEET) C12 H17 N O - 16.74 251.1519 250.1451 [M + CH3COO]- 0.05 KEGG: C10935
CAS: 134-62-3
3,4-Dihydroxyfluorene C13 H10 O2 + 11.38 198.0691 181.0661 [M + H-H2O]+ 6.66 KEGG: C07717
CAS: 42523-20-6
2,3-Dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one C20 H16 O4 - 7.63 320.1049 319.0981 [M-H]- 1.49 HMDB41463
3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime C22 H34 N2 O2 + 8.66 358.2620 422.2817 [M + ACN + Na]+ 9.24 KEGG: C15106
Hyperin 2''-[glucosyl-(1- > 3)-rhamnoside] 6''-rhamnoside C39 H50 O25 - 12.42 918.2638 917.2567 [M-H]- 0.20 HMDB39911
Mangostanol C24 H26 O7 - 13.02 426.1679 485.1805 [M + CH3COO]- 3.73 HMDB29868
Oleoside dimethyl ester C18 H26 O11 - 9.79 418.1475 453.1160 [M + Cl]- 1.23 HMDB31350
N-Acetyl-6-O-L-fucosyl-D-glucosamine C14 H25 N O10 - 8.49 349.1370 348.1292 [M-H2O-H]- 3.03 HMDB02220
CAS: 109582-58-3
Oleanolic acid 3-O-beta-D-glucosiduronic acid C36 H56 O9 + 8.40 632.3924 650.4312 [M + NH4]+ 6.2 KEGG: C08964
Methionyl-Arginine C11 H23 N5 O3 S + 11.97 305.1522 288.1497 [M + H-H2O]+ 2.01 HMDB28967
N-Cyclopropylammelide C6 H8 N4 O2 - 9.27 204.0403 203.0329 [M-Cl]- 8.76 KEGG: C14149
PE(34:1)-15-isoLG hydroxylactam C59 H104 N O13 P + 10.01 1065.7160 1088.7032 [M + Na]+ 7.06 KEGG: C06254
LMGP00000061
PE(44:7) C49 H84 N O8 P + 9.75 845.5867 868.5782 [M + Na]+ 5.18 KEGG: C00350
HMDB09700
Prostaglandin F-biotin C35 H60 N4 O6 S + 8.71 664.4234 669.3982 [M + Na-H2O]+ 7.77  
Prostaglandin D2-biotin C36 H60 N4 O6 S + 8.47 676.4234 694.4563 [M + NH4]+ 1.30  
Prostaglandin E2-biotin C35 H58 N4 O6 S + 8.24 662.4045 663.4127 [M + NH4]+ 1.63  
Tyrosol-histidine C15 H18 N4 O4 + 7.90 300.1224 301.1300 [M + H-H2O]+ 2.79 HMDB29107
S-Farnesyl Thioacetic Acid C17 H28 O2 S + 7.44 296.1797 297.1891 [M + H]+ 0.87 CAS: 135784-48-4
Terbucarb C17 H27 N O2 + 13.58 277.2047 278.2088 [M + H]+ 9.9 KEGG: C19129
CAS: 1918-11-2
8-Hydroxypinoresinol 4-glucoside C26 H32 O12 + 9.95 536.1894 537.1986 [M + H]+ 6.55 KEGG: C07149
HMDB14643
CAS: 26171-23-3
Ganglioside GM3 (d18:0/20:0) C61 H114 N2 O21 + 10.09 1210.7914 597.3970 (M + 2H) + 2[-H2O]+   KEGG: C04730
HMDB11919
Beta-Santalic acid C15 H22 O2 - 15.63 234.1620 233.1548 [M-H]- 2.93 HMDB39621
Phenylalanyl-Histidine C15 H18 N4 O3 + 7.77 302.1379 285.1354 [M + H-H2O]+ 2.81 HMDB28997
4-Hydroxyphenylacetaldehyde C8 H8 O2 - 9.28 136.0524 135.0450 [M-H]- 3.11 KEGG: C03765
HMDB03767
Pimelylcarnitine C14 H25 N O6 - 8.98 303.1682 284.1487 [M-H2O-H]- 3.87 CAS: 7339-87-9
  1. Database annotations were obtained for 40 of the 77 compounds that were specific to the EBC samples (Fig. 3). Samples were analyzed in positive and negative ionization mode using LC-MS untargeted metabolomics on an SB-AQ analytical column. Annotations were based on an in-house database comprising KEGG, HMDB, Lipid Maps, and Metlin. + indicates detected in positive ionization mode, - indicates detected in negative ionization mode