Table 1.
Targeted biomarker panel
| No. | Designation | Name | HMDB ID | [M-H]- ion, m/z | RT, min | ISTD | Calibration range, μM |
|---|---|---|---|---|---|---|---|
| Disease markers | |||||||
| 1 | Acetoacetic acid | HMDB00060 | 101.0244 | 1.90 | D3-propionylglycine | 15.6–249.6 | |
| 2 | N- | Acetylglutamine | HMDB06029 | 187.0724 | 1.18 | 13C5-oxoglutaric acid | 9.4–150.1 |
| 3 | N- | Acetyl-L-alanine | HMDB00766 | 130.0510 | 2.62 | 13C4–3-hydroxybutyric acid | 9.9–158.5 |
| 4 | N- | Acetyl-L-aspartic acid | HMDB00812 | 174.0408 | 1.25 | D3-propionylglycine | 8.0–128.5 |
| 5 | N- | Acetyl-L-methionine | HMDB11745 | 190.0543 | 5.19 | D4-adipic acid | 10.0–159.5 |
| 6 | Adipic acid | HMDB00448 | 145.0506 | 4.93 | D4-adipic acid | 12.5–200.4 | |
| 7 | Argininosuccinic acid | HMDB00052 | 289.1154 | 0.72 | D2-glycolic acid | 6.9–111.0 | |
| 8 | N- | Butyrylglycine | HMDB00808 | 144.0666 | 4.22 | D4-glutaric acid | 0.5–7.9 |
| 9 | Citric acid | HMDB00094 | 191.0197 | 1.88 | D4-citric acid | 331.0–5290.0 | |
| 10 | Ethylmalonic acid | HMDB00622 | 131.035 | 4.58 | D5-ethylmalonic acid | 8.7–138.6 | |
| 11 | Fumaric acid | HMDB00134 | 115.0037 | 2.06 | D3-propionylglycine | 8.3–133.3 | |
| 12 | Glutaric acid | HMDB00661 | 131.035 | 4.11 | D4-glutaric acid | 8.6–138.4 | |
| 13 | Glyceric acid | HMDB00139/HMDB06372 | 105.0193 | 0.76 | D3-glyceric acid | 8.0–128.2 | |
| 14 | Glycolic acid | HMDB00115 | 75.0088 | 0.78 | D2-glycolic acid | 19.9–318.4 | |
| 15 | Hawkinsin | HMDB02354 | 291.0777 | 1.16 | D3-malic acid | ▬ | |
| 16 | Hexanoylglycine | HMDB00701 | 172.0979 | 6.86 | D3-hexanoylglycine | 0.4–6.7 | |
| 17 | Homogentisic acid | HMDB00130 | 167.035 | 4.54 | D4-sebacic acid | 2.4–38.0 | |
| 18 | Homovanillic acid | HMDB00118 | 181.0506 | 6.14 | D3-hexanoylglycine | 6.2–99.7 | |
| 19 | Hydantoin-5-propionic acid | HMDB01212 | 171.0411 | 3.05 | D3-methylmalonic acid | 5.1–82.0 | |
| 20 | 2- | Hydroxy-3-methylbutyric acid | HMDB00407 | 117.0557 | 4.76 | D4-adipic acid | 6.8–108.8 |
| 21 | 3- | Hydroxy-3-methylglutaric acid | HMDB00355 | 161.0455 | 3.68 | D3–3-hydroxy-3-methyl-glutaric acid | 10.8–172.8 |
| 22 | 2- | Hydroxy-3-methylpentanoic acid | HMDB00317 | 131.0714 | 6.03 | D4-sebacic acid | 6.1–97.0 |
| 23 | 2- & 3- | Hydroxyadipic acid | HMDB00321/HMDB00345 | 161.0455 | 3.73 | D4-adipic acid | 5.3–84.7 |
| 24 | 3- | Hydroxybutyric acid | HMDB00357 | 103.0401 | 2.56 | 13C4–3-hydroxybutyric acid | 8.0–128.2 |
| 25 | 4- | Hydroxybutyric acid | HMDB00710 | 103.0401 | 1.93 | 13C4–3-hydroxybutyric acid | 8.0–128.2 |
| 26 | 3- | Hydroxyglutaric acid | HMDB00428 | 147.0299 | 1.71 | D3-propionylglycine | 7.3–116.4 |
| 27 | 2- | Hydroxyglutaric acid | HMDB00606/HMDB00694 | 147.0299 | 1.40 | D3-propionylglycine | 7.3–116.4 |
| 28 | 5- | Hydroxyindoleacetic acid | HMDB00763 | 190.051 | 5.71 | D3-hexanoylglycine | 9.1–146.0 |
| 29 | 3- | Hydroxyisobutyric acid | HMDB00336/HMDB00023 | 103.0401 | 2.90 | 13C4–3-hydroxybutyric acid | 12.2–195.4 |
| 30 | 2- | Hydroxyisocaproic acid | HMDB00746 | 131.0714 | 6.15 | D4-adipic acid | 8.8–141.3 |
| 31 | 3- | Hydroxyisovaleric acid | HMDB00754 | 117.0557 | 4.13 | D4-glutaric acid | 7.6–122.0 |
| 32 | Ortho- | Hydroxyphenylacetic acid | HMDB00669 | 151.0401 | 6.64 | D3-hexanoylglycine | 8.1–129.6 |
| 33 | 4- | Hydroxyphenylacetic acid | HMDB00020 | 151.0401 | 5.81 | D3-hexanoylglycine | 8.1–129.6 |
| 34 | 4- | Hydroxyphenyllactic acid | HMDB00755 | 181.0506 | 5.17 | D4-adipic acid | 7.3–116.0 |
| 35 | 4- | Hydroxyphenylpyruvic acid | HMDB00707 | 179.035 | 4.62 | D4-adipic acid | 8.4–135.1 |
| 36 | 3- | Hydroxypropionic acid | HMBD00700 | 59.0133* | 1.18 | 13C3-lactic acid | 6.9–111.0 |
| 37 | 3- | Hydroxysebacic acid | HMDB00350 | 217.1081 | 6.69 | D4-sebacic acid | ▬ |
| 38 | Isobutyrylglycine | HMDB00730 | 144.0666 | 4.12 | D4-adipic acid | 0.4–5.7 | |
| 39 | Isovalerylglycine | HMDB00678 | 158.0823 | 5.16 | D3-hexanoylglycine | 0.7–11.3 | |
| 40 | alpha- | Ketoisovaleric acid | HMDB00019 | 115.0401 | 3.81 | D4-adipic acid | 8.0–128.1 |
| 41 | Lactic acid | HMDB00190 | 89.0244 | 1.18 | 13C3-lactic acid | 50.3–804.2 | |
| 42 | Malic acid | HMDB00744 | 133.0142 | 1.04 | D3-malic acid | 7.9–125.7 | |
| 43 | Malonic acid | HMDB00691 | 103.0037 | 1.18 | D3-propionylglycine | 7.1–113.7 | |
| 44 | 3- | Methyl-2-oxovaleric acid | HMDB00491 | 129.0557 | 5.25 | D4-adipic acid | 8.5–135.3 |
| 45 | 2- | Methyl-3-hydroxybutyric acid | HMDB00354 | 117.0557 | 4.40 | D4-adipic acid | 7.1–114.0 |
| 46 | 3- | Methyladipic acid | HMDB00555 | 159.0663 | 5.76 | D4-adipic acid | 7.5–120.6 |
| 47 | 2- | Methylbutyrylglycine | HMDB00339 | 158.0823 | 5.03 | D3-hexanoylglycine | 0.7–11.0 |
| 48 | 2- | Methylcitric acid | HMDB00379 | 205.0354 | 3.92 | D3-methyl citric acid | 7.9–126.0 |
| 49 | 3- | Methylcrotonylglycine | HMDB00459 | 156.0666 | 5.17 | D3-hexanoylglycine | 0.6–9.0 |
| 50 | 3- | Methylglutaconic acid | HMDB00522 | 99.0452 * | 4.84 | D4-adipic acid | 7.9–125.8 |
| 51 | 3- | Methylglutaric acid | HMDB00752 | 145.0506 | 5.00 | D4-adipic acid | 8.8–141.6 |
| 52 | Methylmalonic acid | HMDB00202 | 117.0193 | 2.89 | D3-methylmalonic acid | 8.1–128.9 | |
| 53 | Methylsuccinic acid | HMDB01844 | 131.035 | 4.49 | D5-ethylmalonic acid | 5.1–81.0 | |
| 54 | Mevalonic acid | HMDB00227 | 147.0663 | 3.15 | D3-methylmalonic acid | 13.0–210.0 | |
| 55 | Orotic acid | HMDB00226 | 155.0098 | 1.18 | D2-glycolic acid | 6.7–107.1 | |
| 56 | Oxoadipic acid | HMDB00225 | 159.0299 | 2.34 | D4-sebacic acid | 8.1–129.9 | |
| 57 | Oxoglutaric acid | HMDB00208 | 145.0142 | 1.19 | 13C5-oxoglutaric acid | 20.2–323.0 | |
| 58 | 3- | Phenyllactic acid | HMDB00748 | 165.0557 | 6.95 | D3-hexanoylglycine | 7.2–114.5 |
| 59 | Phenylpropionylglycine | HMDB00860 | 206.0823 | 7.40 | D3-hexanoylglycine | 0.4–6.1 | |
| 60 | Propionylglycine | HMDB00783 | 130.051 | 2.33 | D3-propionylglycine | 0.5–8.6 | |
| 61 | Pyroglutamic acid | HMDB00267 | 128.0353 | 1.84 | D5-pyroglutamic acid | 6.2–99.8 | |
| 62 | 2- | Pyrroloylglycine | HMDB59778 | 167.0462 | 4.61 | D5-ethylmalonic acid | ▬ |
| 63 | Pyruvic acid | HMDB00243 | 87.0088 | 0.91 | 13C3-pyruvic acid | 6.1–97.2 | |
| 64 | Sebacic acid | HMDB00792 | 201.1132 | 9.05 | D4-sebacic acid | 1.6–25.6 | |
| 65 | Suberic acid | HMDB00893 | 173.0819 | 6.85 | D4-sebacic acid | 5.5–88.0 | |
| 66 | Suberylglycine | HMDB00953 | 230.1034 | 5.68 | D3-hexanoylglycine | 0.4–6.3 | |
| 67 | Succinic acid | HMDB00254 | 117.0193 | 2.55 | D3-methylmalonic acid | 31.0–495.6 | |
| 68 | Succinylacetone | HMDB00635 | 157.0506 | 4.50 | 13C5-Succinyl aceton | 6.7–107.5 | |
| 69 | Tiglylglycine | HMDB00959 | 156.0666 | 5.07 | D3-hexanoylglycine | 0.9–14.3 | |
| 70 | Vanillactic acid | HMDB00913 | 211.0612 | 5.51 | D4-adipic acid | 7.7–123.4 | |
| 71 | Vanillylmandelic acid | HMDB00291 | 197.0455 | 4.05 | D4-glutaric acid | 8.6–138.1 | |
| Medication markers | |||||||
| 72 | Acetaminophen glucuronide | HMDB10316 | 326.0881 | 4.19 | D4-glutaric acid | ▬ | |
| 73 | Acetaminophensulphate | HMDB59911 | 230.0129 | 4.62 | D5-ethylmalonic acid | ▬ | |
| 74 | Levetiracetam | HMDB15333 | 202.0721 | 4.54 | D5-ethylmalonic acid | ▬ | |
| 75 | Valproic acid glucuronide | HMDB00901 | 319.1398 | 9.05 | D4-sebacic acid | ▬ | |
Note: * in [M-H]- ion indicates used fragment ion that comes from in source fragmentation