|
Metabolite name | RT (min) | m/z | Mean damp phlegm pattern | Mean healthy control | | VIP | Log fold change | Detection method |
|
Lipids and lipid-like molecules |
Foeniculoside VII | 71.454 | 349 | 0.516 | 0.057 | <0.01 | 1.411 | 3.166 | LC+ |
Glycerol tripropanoate | 61.345 | 261 | 1.152 | 0.109 | <0.01 | 1.417 | 3.400 | LC+ |
Solavetivone | 115.309 | 219 | 0.198 | 0.014 | <0.01 | 1.081 | 3.785 | LC+ |
Patchoulenone | 61.062 | 219 | 3.206 | 0.278 | <0.01 | 1.238 | 3.528 | LC+ |
LysoPE(14 : 1(9Z)/0 : 0) | 194.563 | 424 | 1.679 | 0.000 | <0.01 | 1.340 | 14.686 | LC+ |
Gibberellin A79 | 71.856 | 365 | 0.059 | 0.010 | <0.01 | 1.350 | 2.615 | LC+ |
Oleic acid | 33.290 | 283 | 0.246 | 0.086 | <0.01 | 1.196 | 1.518 | LC+ |
Dexamethasone | 77.202 | 393 | 0.241 | 0.030 | <0.01 | 1.343 | 3.000 | LC+ |
Leukotriene D4 | 70.925 | 497 | 3.867 | 1.431 | <0.01 | 1.138 | 1.434 | LC+ |
Gynosaponin S | 73.680 | 948 | 0.083 | 0.013 | <0.01 | 1.251 | 2.655 | LC+ |
3-O-methylniveusin A | 77.445 | 409 | 0.040 | 0.004 | <0.01 | 1.287 | 3.346 | LC+ |
Hoduloside VII | 248.651 | 932 | 0.917 | 0.103 | <0.01 | 1.407 | 3.153 | LC+ |
L-Acetylcarnitine | 328.145 | 204 | 0.039 | 0.025 | <0.01 | 1.092 | 0.629 | LC+ |
Fucoxanthin | 259.139 | 659 | 0.081 | 0.008 | <0.01 | 1.408 | 3.303 | LC+ |
Citronellyl beta-sophoroside | 91.099 | 481 | 0.081 | 0.009 | <0.01 | 1.334 | 3.169 | LC+ |
N-Cyclopropyl-trans-2-cis-6-nonadienamide | 46.068 | 194 | 0.175 | 0.013 | <0.01 | 1.306 | 3.748 | LC+ |
3-Hydroxyisovalerylcarnitine | 57.688 | 262 | 0.107 | 0.010 | <0.01 | 1.405 | 3.358 | LC+ |
Lyciumoside III | 142.803 | 649 | 0.026 | 0.002 | <0.01 | 1.359 | 3.643 | LC+ |
Fencamfamine | 34.439 | 216 | 0.275 | 0.113 | <0.01 | 1.099 | 1.291 | LC+ |
(3beta,5alpha,9alpha,22E,24R)-5,9-epidioxy-3-hydroxyergosta-7,22-dien-6-one | 246.064 | 443 | 0.703 | 0.060 | <0.01 | 1.374 | 3.547 | LC+ |
Herculin | 194.301 | 252 | 0.753 | 0.416 | <0.01 | 1.175 | 0.858 | LC+ |
Eicosadienoic acid | 33.311 | 309 | 0.801 | 0.094 | <0.01 | 1.413 | 3.096 | LC+ |
3beta-acetoxy-11alpha-methoxy-12-ursen-28-oic acid | 193.697 | 543 | 0.079 | 0.009 | <0.01 | 1.217 | 3.211 | LC+ |
Antibiotic X 14889C | 257.759 | 615 | 0.086 | 0.009 | <0.01 | 1.409 | 3.311 | LC+ |
2-Ethyl-2-hydroxybutyric acid | 58.656 | 133 | 0.710 | 0.056 | <0.01 | 1.360 | 3.670 | LC+ |
Alliospiroside C | 120.642 | 725 | 0.799 | 0.113 | <0.01 | 1.386 | 2.821 | LC+ |
(22E, 24x)-ergosta-4,6,8,22-tetraen-3-one | 38.056 | 393 | 0.588 | 0.196 | <0.01 | 1.273 | 1.585 | LC+ |
3-Methoxy-4-hydroxyphenylglycol glucuronide | 293.193 | 419 | 0.404 | 0.045 | <0.01 | 1.411 | 3.159 | LC+ |
Physalin O | 314.512 | 529 | 0.128 | 0.013 | <0.01 | 1.340 | 3.291 | LC+ |
Fevicordin B 2-gentiobioside | 185.565 | 869 | 0.274 | 0.018 | <0.01 | 1.353 | 3.943 | LC+ |
Desglucocoroloside | 220.265 | 505 | 0.031 | 0.008 | <0.01 | 1.074 | 2.006 | LC+ |
3-Methylglutarylcarnitine | 84.851 | 290 | 0.270 | 0.023 | <0.01 | 1.410 | 3.552 | LC+ |
Smilanippin A | 113.780 | 725 | 0.602 | 0.047 | <0.01 | 1.418 | 3.682 | LC+ |
PS(16 : 1(9Z)/18 : 4(6Z,9Z,12Z,15Z)) | 207.222 | 754 | 0.075 | 0.007 | <0.01 | 1.407 | 3.514 | LC+ |
CPA(18 : 0/0 : 0) | 278.918 | 421 | 0.208 | 0.020 | <0.01 | 1.416 | 3.379 | LC+ |
Hericenone E | 243.862 | 595 | 0.352 | 0.032 | <0.01 | 1.415 | 3.474 | LC+ |
Glycerol tributanoate | 125.367 | 303 | 0.179 | 0.009 | <0.01 | 1.423 | 4.287 | LC+ |
Fasciculic acid C | 116.186 | 710 | 0.444 | 0.044 | <0.01 | 1.354 | 3.324 | LC+ |
Hebevinoside I | 38.382 | 809 | 0.100 | 0.008 | <0.01 | 1.399 | 3.557 | LC+ |
Phosphatidylethanolamine | 165.695 | 784 | 0.121 | 0.008 | <0.01 | 1.340 | 3.899 | LC+ |
Lycoperoside D | 154.407 | 740 | 0.548 | 0.043 | <0.01 | 1.419 | 3.659 | LC+ |
Chondrillasterol 3-[glucosyl-(1->4)-glucoside] | 97.620 | 737 | 0.674 | 0.131 | <0.01 | 1.338 | 2.358 | LC+ |
PA(18 : 4(6Z,9Z,12Z,15Z)/14 : 1(9z)) | 246.799 | 639 | 0.178 | 0.029 | <0.01 | 1.326 | 2.599 | LC+ |
(24E)-3alpha,15alpha-diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid | 188.646 | 569 | 0.359 | 0.058 | <0.01 | 1.236 | 2.639 | LC+ |
Physapruin B | 227.103 | 603 | 0.095 | 0.021 | <0.01 | 1.146 | 2.200 | LC+ |
PG(18 : 1(11Z)/22 : 5(4Z,7Z,10Z,13Z,16Z)) | 230.237 | 824 | 0.707 | 0.015 | <0.01 | 1.430 | 5.573 | LC+ |
Trihexosylceramide (d18 : 1/12 : 0) | 257.583 | 969 | 0.362 | 0.090 | <0.01 | 1.309 | 2.008 | LC+ |
Traumatic acid | 281.345 | 229 | 0.507 | 0.047 | <0.01 | 1.364 | 3.440 | LC+ |
Lactosylceramide | 31.388 | 1003 | 0.004 | 4.397 | <0.01 | 1.316 | -10.250 | LC+ |
Sphinganine 1-phosphate | 51.580 | 382 | 0.149 | 0.008 | <0.01 | 1.429 | 4.202 | LC+ |
Budesonide | 167.555 | 431 | 0.880 | 0.012 | <0.01 | 1.228 | 6.183 | LC+ |
3-Benzoyloxy-11-oxo-12-ursen-28-oic acid | 34.377 | 575 | 2.136 | 0.156 | <0.01 | 1.422 | 3.776 | LC+ |
3a,7b,12a-Trihydroxyoxocholanyl-Glycine | 243.238 | 466 | 0.648 | 0.047 | <0.01 | 1.051 | 3.788 | LC+ |
Momordicoside K | 69.766 | 649 | 0.691 | 0.161 | <0.01 | 1.340 | 2.100 | LC+ |
PI(22 : 5(4Z,7Z,10Z,13Z,16Z)/16 : 0) | 244.507 | 886 | 0.141 | 0.010 | <0.01 | 1.338 | 3.842 | LC+ |
Vinaginsenoside R3 | 84.853 | 932 | 0.486 | 0.035 | <0.01 | 1.418 | 3.811 | LC+ |
PA(18 : 4(6Z,9Z,12Z,15Z)/18 : 4(6Z,9Z,12Z,15Z)) | 144.619 | 689 | 0.018 | 0.001 | <0.01 | 1.185 | 3.617 | LC+ |
Dodecanoic acid | 49.522 | 199 | 10.480 | 5.041 | <0.01 | 1.467 | 1.056 | LC− |
Hydroxyisocaproic acid | 251.772 | 131 | 3.168 | 0.297 | <0.01 | 1.428 | 3.414 | LC− |
5,15-DiHETE | 108.697 | 335 | 0.119 | 0.002 | <0.01 | 1.741 | 5.644 | LC− |
Adipic acid | 394.038 | 145 | 7.034 | 1.213 | <0.01 | 1.584 | 2.536 | LC− |
13S-hydroxyoctadecadienoic acid | 50.007 | 295 | 0.642 | 0.230 | <0.01 | 1.585 | 1.481 | LC− |
Prostaglandin D2 | 46.555 | 351 | 1.268 | 0.105 | <0.01 | 1.190 | 3.601 | LC− |
9,10-DHOME | 81.276 | 313 | 0.120 | 0.008 | <0.01 | 1.607 | 3.946 | LC− |
Azelaic acid | 359.713 | 187 | 0.188 | 0.010 | <0.01 | 1.787 | 4.170 | LC− |
(10E,12Z)-(9S)-9-hydroperoxyoctadeca-10,12-dienoic acid | 60.715 | 311 | 0.120 | 0.005 | <0.01 | 1.703 | 4.569 | LC−- |
6beta-hydroxyasiatic acid | 51.604 | 503 | 0.135 | 0.012 | <0.01 | 1.762 | 3.463 | LC− |
Fasciculol C | 257.943 | 553 | 0.006 | 0.001 | <0.01 | 1.354 | 3.406 | LC− |
Traumatic acid | 139.932 | 227 | 0.230 | 0.022 | <0.01 | 1.608 | 3.369 | LC− |
|
Organic acids and derivatives |
Pantothenic acid | 11.358 | 103 | 0.014 | 0.002 | <0.01 | 1.118 | 2.536 | GC |
Bortezomib | 285.056 | 407 | 0.077 | 0.006 | <0.01 | 1.414 | 3.773 | LC+ |
Ustiloxin D | 287.091 | 495 | 0.041 | 0.003 | <0.01 | 1.412 | 3.737 | LC+ |
N,N-Dimethylformamide | 300.102 | 74 | 0.143 | 0.085 | <0.01 | 1.035 | 0.743 | LC+ |
Oseltamivir | 314.576 | 313 | 0.143 | 0.015 | <0.01 | 1.322 | 3.249 | LC+ |
Arginyl-arginine | 296.631 | 331 | 2.122 | 0.170 | <0.01 | 1.421 | 3.643 | LC+ |
Arginyl-histidine | 166.723 | 312 | 0.412 | 0.030 | <0.01 | 1.419 | 3.784 | LC+ |
Dihydro-3-(2-octenyl)-2,5-furandione | 281.391 | 211 | 0.131 | 0.017 | <0.01 | 1.243 | 2.963 | LC+ |
N-Acetylleucine | 265.067 | 174 | 0.140 | 0.010 | <0.01 | 1.352 | 3.829 | LC+ |
L-cis-3-amino-2-pyrrolidinecarboxylic acid | 75.782 | 131 | 0.027 | 0.002 | <0.01 | 1.340 | 3.693 | LC+ |
L-Homocysteic acid | 124.120 | 182 | 0.127 | 0.008 | <0.01 | 1.786 | 3.970 | LC− |
3-Hydroxycapric acid | 83.306 | 187 | 0.241 | 0.088 | <0.01 | 1.450 | 1.448 | LC− |
|
Organic oxygen compounds |
Leonuriside A | 372.037 | 333 | 0.012 | 0.001 | <0.01 | 1.429 | 4.365 | LC+ |
Kanamycin | 205.447 | 485 | 0.036 | 0.004 | <0.01 | 1.372 | 3.253 | LC+ |
Guanadrel sulfate | 79.840 | 214 | 3.912 | 0.331 | <0.01 | 1.418 | 3.562 | LC+ |
Trimethylaminoacetone | 206.235 | 116 | 0.113 | 0.007 | <0.01 | 1.228 | 4.102 | LC+ |
4-Ipomeanol | 72.941 | 167 | 0.311 | 0.024 | <0.01 | 1.004 | 3.699 | LC− |
|
Benzenoids |
Dictagymnin | 60.998 | 203 | 0.068 | 0.005 | <0.01 | 1.081 | 3.698 | LC+ |
4’-hydroxyfenoprofen glucuronide | 281.454 | 435 | 0.089 | 0.007 | <0.01 | 1.401 | 3.626 | LC+ |
Methoxamine | 410.726 | 212 | 0.037 | 0.004 | <0.01 | 1.302 | 3.038 | LC+ |
N-undecylbenzenesulfonic acid | 103.010 | 313 | 0.187 | 0.092 | <0.01 | 1.133 | 1.031 | LC+ |
Salmeterol | 57.091 | 416 | 0.468 | 0.044 | <0.01 | 1.419 | 3.415 | LC+ |
Esmolol | 175.513 | 296 | 0.168 | 0.015 | <0.01 | 1.345 | 3.498 | LC+ |
(±)-2-(1-methylpropyl)-4,6-dinitrophenol | 31.378 | 239 | 2.850 | 1.286 | <0.01 | 1.073 | 1.148 | LC− |
|
Organoheterocyclic compounds |
Pirenzepine | 132.148 | 352 | 0.433 | 0.047 | <0.01 | 1.403 | 3.206 | LC+ |
Neferine | 264.617 | 625 | 0.845 | 0.118 | <0.01 | 1.390 | 2.841 | LC+ |
Pyrimidine | 112.505 | 81 | 0.097 | 0.008 | <0.01 | 1.416 | 3.566 | LC+ |
5,6-Dihydroxyindole | 45.066 | 150 | 0.256 | 0.031 | <0.01 | 1.226 | 3.029 | LC+ |
2-Pyrrolidineacetic acid | 64.058 | 130 | 0.684 | 0.340 | <0.01 | 1.165 | 1.009 | LC+ |
Alpha-carboxy-delta-decalactone | 125.959 | 215 | 0.085 | 0.004 | <0.01 | 1.413 | 4.275 | LC+ |
I-Urobilin | 174.113 | 591 | 0.102 | 0.006 | <0.01 | 1.413 | 4.117 | LC+ |
4-Ethyl-5-methyl-2-(1-methylethyl)oxazole | 244.532 | 154 | 0.657 | 0.081 | <0.01 | 1.249 | 3.023 | LC+ |
Garcimangosone C | 282.076 | 413 | 0.893 | 0.071 | <0.01 | 1.405 | 3.654 | LC+ |
8-Hydroxycarteolol | 116.908 | 309 | 0.164 | 0.018 | <0.01 | 1.415 | 3.203 | LC+ |
3-Methyl-1-hydroxybutyl-ThPP | 281.408 | 511 | 0.040 | 0.003 | <0.01 | 1.394 | 3.675 | LC+ |
Azaspiracid 3 | 109.997 | 828 | 0.089 | 0.034 | <0.01 | 1.000 | 1.385 | LC+ |
3’-N-acetyl-4'-O-(9-octadecenoyl)fusarochromanone | 328.728 | 599 | 0.027 | 0.004 | <0.01 | 1.080 | 2.884 | LC+ |
|
Organic nitrogen compounds |
1-Butylamine | 268.847 | 74 | 11.933 | 0.834 | <0.01 | 1.360 | 3.839 | LC+ |
Nervonyl carnitine | 237.324 | 102 | 659.917 | 66.315 | <0.01 | 1.342 | 3.315 | LC+ |
Isobutylpropylamine | 231.650 | 116 | 0.444 | 0.041 | <0.01 | 1.417 | 3.420 | LC+ |
2-Diethylaminoethanol | 300.009 | 118 | 195.976 | 13.198 | <0.01 | 1.424 | 3.892 | LC+ |
Dipyridamole | 47.761 | 253 | 0.298 | 0.016 | <0.01 | 1.426 | 4.263 | LC+ |
|
Phenylpropanoids and polyketides |
Kanzonol V | 244.573 | 377 | 0.005 | 0.457 | <0.01 | 1.096 | −6.613 | LC+ |
Sofalcone | 285.882 | 451 | 0.063 | 0.005 | <0.01 | 1.415 | 3.788 | LC+ |
Kanzonol F | 247.943 | 421 | 0.003 | 0.360 | <0.01 | 1.135 | -7.002 | LC+ |
Kanzonol I | 83.271 | 437 | 0.060 | 0.000 | <0.01 | 1.051 | 9.876 | LC+ |
|
Homogeneous nonmetal compounds |
Phosphoric acid | 32.551 | 99 | 0.643 | 0.052 | <0.01 | 1.246 | 3.632 | LC+ |
|
Organosulfur compounds |
(±)-2-pentanethiol | 32.769 | 105 | 0.397 | 0.080 | <0.01 | 1.089 | 2.302 | LC+ |
|
Hydrocarbons |
1-Methyl-1,3-cyclohexadiene | 32.571 | 95 | 0.477 | 0.093 | <0.01 | 1.182 | 2.356 | LC+ |
|
Others |
6-deoxyglucitol | 10.173 | 117 | 0.006 | 0.001 | <0.01 | 2.220 | 2.432 | GC |
1,2,4-benzenetriol | 9.344 | 124 | 0.213 | 0.015 | <0.01 | 2.240 | 3.856 | GC |
Isoxanthopterin | 12.091 | 100 | 0.002 | 0.001 | <0.01 | 1.598 | 1.130 | GC |
Lactobionic acid 2 | 14.932 | 147 | 0.032 | 0.013 | <0.01 | 1.342 | 1.289 | GC |
2,4-dichloro-1-(2-chloroethenyl)-benzene | 7.925 | 170 | 0.476 | 0.034 | <0.01 | 2.341 | 3.823 | GC |
Asparagine dehydrated | 8.628 | 110 | 0.011 | 0.002 | <0.01 | 2.212 | 2.434 | GC |
4-Hydroxybenzoate | 9.423 | 110 | 2.458 | 0.161 | <0.01 | 2.343 | 3.933 | GC |
Conduritol-beta-expoxide | 11.541 | 103 | 0.174 | 0.019 | <0.01 | 2.231 | 3.190 | GC |
Methylmaleic acid | 7.923 | 170 | 0.477 | 0.034 | <0.01 | 2.341 | 3.826 | GC |
4-Methylcatechol | 7.928 | 170 | 0.452 | 0.034 | <0.01 | 2.148 | 3.749 | GC |
Beta-mannosylglycerate | 12.271 | 204 | 0.000 | 0.000 | <0.01 | 1.350 | 0.739 | GC |
Uridine minor | 13.354 | 145 | 0.066 | 0.007 | <0.01 | 2.318 | 3.263 | GC |
(10S,11R)-pterosin C 4-glucoside | 282.232 | 397 | 16.094 | 1.266 | <0.01 | 1.331 | 3.669 | LC+ |
PC(P-18 : 1(9Z)/16 : 0) | 36.173 | 745 | 0.693 | 0.070 | <0.01 | 1.416 | 3.299 | LC+ |
LysoPC(18:1(9Z)) | 210.778 | 544 | 0.019 | 0.001 | <0.01 | 1.004 | 4.867 | LC+ |
PC(P-16 : 0/18 : 4(6Z,9Z,12Z,15Z)) | 153.493 | 739 | 0.048 | 0.005 | <0.01 | 1.200 | 3.387 | LC+ |
|