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. 2017 May 3;7:1423. doi: 10.1038/s41598-017-01435-7

Table 1.

Data for 126 amino analytes in the form of their 5-AIQC-adducts including the neutral formula, theoretical m/z, precursor (Q1) and fragment (Q3) ions, retention time (RT), collision energy (CE), fragmentor voltage (FV), linear range and coefficients (R2) and the on-column limits of detection for the 5-AIQC-adducts (LODa) and 6-AQC-adducts (LODb) from the same method.

NO. Analytes Neutral formula 5-AIQC-adduct m/z Q1 (m/z) Q3 (m/z) FV CE RT LODa (fmol) LODb (fmol) Linear range (μM) R2 Categories
1 D-Mannosamine C16H19N3O6 350.1347 350 171 140 40 1.328 17.3 80.6 5.8–500 0.9978 AS
2 D-(+)-Glucosamine C16H19N3O6 350.1347 350 171 140 40 1.498 9.4 61.2 3.1–500 0.9941 AS
3 D-(+)-Galactosamine C16H19N3O6 350.1347 350 171 140 40 1.892 15.4 113.6 5.1–500 0.9958 AS
4 1-Deoxynojirimycin C16H19N3O5 334.1397 334 171 120 20 3.347 0.1 0.2 0.02–200 0.9977 AS
5 L-Asparagine C14H14N4O4 303.1088 303 171 120 10 3.847 1.3 2.2 0.4–200 0.9986 PAA
6 L-Histidine C16H15N5O3 326.1248 326 171 100 20 3.957 1.8 5.5 0.6–200 0.9997 PAA
7 L-Serine C13H13N3O4 276.0979 276 171 100 10 4.024 0.5 0.9 0.2–200 0.9986 PAA
8 Glycine C12H11N3O3 246.0873 246 171 100 10 4.278 0.6 0.9 0.2–200 0.9998 PAA, NT
9 L-Glutamine C15H16N4O4 317.1244 317 171 120 10 4.74 2.9 6.7 1–200 0.9998 PAA
10 L-Arginine C16H20N6O3 345.167 345 171 120 40 5.016 15.0 30.0 5–200 0.9992 PAA
11 L-Aspartic acid C14H13N3O5 304.0928 304 171 120 20 5.021 1.4 5.5 0.5–200 0.9998 PAA, NT
12 L-Glutamic acid C15H15N3O5 318.1084 318 171 120 10 5.703 1.2 3.2 0.4–200 0.9999 PAA, NT
13 L-Threonine C14H15N3O4 290.1135 290 171 100 20 5.979 0.7 2.3 0.2–200 0.9987 PAA
14 L-Alanine C13H13N3O3 260.103 260 171 100 20 6.27 0.3 0.3 0.1–200 0.999 PAA
15 L-Proline C15H15N3O3 286.1186 286 171 100 20 6.538 0.5 7.0 0.2–200 0.996 PAA
16 L-Tyrosine C19H17N3O4 352.1292 352 171 120 10 8.709 0.4 0.5 0.1–100 0.999 PAA
17 L-Methionine C15H17N3O3S 320.1063 320 171 120 20 8.911 1.1 1.9 0.4–200 0.9971 PAA, S-AA
18 L-Lysine C26H26N6O4 244.1081 244 171 100 20 9.202 0.6 1.3 0.2–200 0.9997 PAA
19 L-Valine C15H17N3O3 288.1343 288 171 120 20 9.515 0.8 1.5 0.3–200 0.9975 PAA
20 L-Isoleucine C16H19N3O3 302.1499 302 171 120 20 12.671 1.8 2.4 0.6–200 0.9988 PAA
21 L-Leucine C16H19N3O3 302.1499 302 171 120 20 12.738 1.6 2.7 0.5–200 0.9955 PAA
22 DL-Phenylalanine C19H17N3O3 336.1343 336 171 120 20 12.783 0.5 0.5 0.2–200 0.9998 PAA
23 L-Tryptophan C21H18N4O3 375.1452 375 171 140 20 12.992 1.0 1.0 0.3–200 0.9985 PAA
24 D-Homoserine C14H15N3O4 290.1135 290 171 100 20 4.942 0.9 2.5 0.3–200 0.9997 N-PAA
25 Saccharopine C21H26N4O7 447.1874 447 171 120 20 5.518 4.2 15.8 1.4–280 0.9986 N-PAA
26 Argininosuccinic acid C20H24N6O7 461.1779 461 171 160 40 5.561 7.7 79.4 2.6–500 0.9726 N-PAA, MAA
27 β-alanine C13H13N3O3 260.103 260 171 100 10 5.844 0.3 0.4 0.1–200 0.9996 N-PAA
28 L-Citrulline C16H19N5O4 346.151 346 171 120 20 5.867 2.1 2.9 0.7–200 0.9996 N-PAA
29 L-Homoarginine C17H22N6O3 359.1826 359 171 120 20 5.934 8.9 26.7 3–100 0.9997 N-PAA
30 γ-Aminobutyric acid C14H15N3O3 274.1186 274 171 120 20 6.665 1.2 2.7 0.4–200 0.9983 N-PAA, NT
31 L-Homocitrulline C17H21N5O4 360.1666 360 171 100 20 6.946 1.5 5.8 0.5–200 0.9985 N-PAA
32 L-2-aminoadipic acid C16H17N3O5 332.1241 332 171 120 20 7.075 2.5 4.2 0.8–100 0.9998 N-PAA
33 DL-3-Aminoisobutyric acid C14H15N3O3 274.1186 274 171 120 20 7.172 1.1 2.1 0.4–200 0.9997 N-PAA
34 2-Aminoisobutyric acid C14H15N3O3 274.1186 274 171 100 20 7.613 2.6 8.6 0.9–200 0.991 N-PAA
35 5-Aminovaleric acid C15H17N3O3 288.1343 288 171 120 20 7.754 2.2 5.9 0.7–200 0.9992 N-PAA
36 L-2-Aminobutyric acid C14H15N3O2 274.1186 274 171 100 20 7.792 0.8 1.5 0.3–200 0.9995 N-PAA
37 2,4-diaminobutanoic acid C24H22N6O4 230.0924 230 171 80 20 7.859 3.2 8.3 1.1–200 0.9988 N-PAA
38 DL-2,6-Diaminopimelic acid C27H26N6O6 266.103 266 171 100 20 8.084, 8.208 2.5 7.0 0.8–200 0.9996 N-PAA
39 L-Ornithine C25H24N6O4 237.1002 237 171 100 10 8.321 0.9 1.8 0.3–200 0.9966 N-PAA
40 6-Aminocaproic acid C16H19N3O3 302.1499 302 171 120 20 9.053 2.1 6.3 0.7–200 0.9993 N-PAA
41 3-hydroxykynurenine C20H18N4O5 395.135 395 171 110 20 9.479 3.1 13.2 1.0–200 0.9914 N-PAA
42 L-Norvaline C15H17N3O3 288.1343 288 171 120 20 9.709 0.8 1.7 0.3–200 0.9994 N-PAA
43 D–(−)-α-Phenylglycine C18H15N3O3 322.1186 322 171 100 20 10.224 2.4 3.2 0.8–200 0.9983 N-PAA
44 L-Pipecolic acid C16H17N3O3 300.1343 300 171 100 20 10.336 22.0 249.6 7.3–500 0.9962 N-PAA
45 L-Kynurenine C20H18N4O4 379.1401 379 171 100 20 11.753 1.9 3.2 0.6–100 0.9997 N-PAA
46 L-Norleucine C16H19N3O3 302.1499 302 171 120 20 13.156 2.0 2.2 0.7–100 0.9998 N-PAA
47 Histamine C15H15N5O 282.1349 282 171 100 20 4.237 2.9 4.4 1.0–500 0.9928 NT, ALA
48 (−)-Norepinephrine C18H17N3O4 340.1292 340 171 120 20 6.882 2.7 4.4 0.9–200 0.9991 NT, ALA
49 (±)-Octopamine C18H17N3O3 324.1343 324 171 100 20 7.59 1.3 1.5 0.4–200 0.9994 NT, ALA
50 Dopamine C18H17N3O3 324.1343 324 171 100 20 8.336 1.4 2.0 0.5–200 0.9988 NT, ALA
51 Serotonin C20H18N4O2 347.1503 347 171 100 20 8.606 1.6 14.8 0.5–500 0.9926 NT, ALA
52 Tyramine C18H17N3O2 308.1394 308 171 120 20 9.358 2.3 4.7 0.8–200 0.9993 NT, ALA
53 3-Methoxytyramine C19H19N3O3 338.1499 338 171 100 20 10.008 0.8 1.3 0.3–50 0.9998 NT, ALA
54 Tryptamine C20H18N4O 331.1553 331 171 120 20 13.305 3.2 4.6 1.1–200 0.9984 NT, ALA
55 4-Aminophenol C16H13N3O2 280.1081 280 171 100 20 8.165 2.9 50.6 1–200 0.9978 ARA
56 3-hydroxyanthranilic acid C17H13N3O4 324.0979 324 171 100 20 8.866 19.0 — 6.3–100 0.9962 ARA, N-PAA
57 4-aminohippuric acid C19H16N4O4 365.1244 365 171 120 20 9.202 30.0 — 10–200 0.9995 ARA, N-PAA
58 Procaine C23H26N4O3 407.2078 407 171 140 20 9.612 174.4 — 58.1–200 0.9899 ARA
59 5-Hydroxyindoleacetic acid C20H15N3O4 362.1135 362 171 100 20 11.373 16.8 105.0 5.6–500 0.973 ARA
60 3-Aminobenzoic acid C17H13N3O3 308.103 308 171 120 10 11.477 4.1 — 1.4–200 0.9939 ARA, N-PAA
61 3-Aminosalicylic acid C17H13N3O4 324.0979 324 171 120 20 11.574 8.7 — 2.9–100 0.9984 ARA, N-PAA
62 4-Aminobenzoic acid C17H13N3O3 308.103 308 171 120 10 11.649 1.7 — 0.6–200 0.9989 ARA, N-PAA
63 N-acetyl-5-hydroxytryptamine C22H20N4O3 389.1608 389 171 120 20 11.761 10.1 62.0 3.4–200 0.9997 ARA
64 L-Cysteic acid C13H13N3O6S 340.0598 340 171 120 20 3.473 5.8 8.7 1.9–200 0.999 S-AA, N-PAA
65 Taurine C12H13N3O4S 296.07 296 171 100 10 4.733 2.5 7.4 0.8–200 0.9998 S-AA, N-PAA
66 Hypotaurine C12H13N3O3S 280.075 280 171 120 10 4.875 0.8 1.1 0.3–100 0.9995 S-AA, N-PAA
67 S-(5’-Adenosyl)-L-methionine C25H28N8O6S 569.1925 569 171 140 20 5.146 19.5 36.3 6.5–200 0.9973 S-AA, N-PAA
68 DL-Methionine sulfone C15H17N3O6S 352.0962 352 171 100 10 5.546 0.9 3.1 0.3–200 0.9997 S-AA, N-PAA
69 DL-methionine sulfoxide C15H17N3O4S 336.1013 336 171 100 20 5.606 2.0 7.1 0.7–200 0.9998 S-AA, N-PAA
70 Glutathione disulfide C20H23N5O7S 478.1391 478 171 160 20 6.844 3.6 4.3 1.2–40 0.9924 S-AA, SP
71 L-Cystine C13H14N3O3S 292.075 292 171 120 20 6.882 1.2 1.6 0.4–50 0.9917 S-AA, N-PAA
72 Cystamine C12H13N3OS 248.0852 248 171 100 10 7.232 2.9 3.5 1–100 0.998 S-AA, ALA
73 L-Homocystine C14H15N3O3S 306.0907 306 171 100 20 7.896 2.7 2.8 0.9–50 0.9989 S-AA, N-PAA
74 S-(5’-adenosyl)-L-homocysteine C24H26N8O6S 555.1769 555 171 160 20 8.344 19.0 52.3 6.3–120 0.9862 S-AA, N-PAA
75 Cystathionine C27H26N6O6S 282.089 282 171 100 10 8.956 2.8 8.2 0.9–100 0.9992 S-AA, N-PAA
76 S-(2-Aminoethyl)-L-cysteine C25H24N6O4S 253.0863 253 171 80 10 8.985 1.3 3.0 0.4–200 0.9996 S-AA
77 L-Cysteine C19H20N4O5S 417.1227 417 171 140 20 9.261 3.6 4.0 1.2–100 0.9934 PAA, S-AA
78 Djenkolic Acid C27H26N6O6S2 298.075 298 171 100 20 10.112 2.2 2.1 0.7–200 0.9991 S-AA
79 Cysteamine C18H20N4O3S 373.1329 373 171 120 20 10.246 4.1 4.0 1.4–100 0.9943 S-AA, ALA
80 DL-Ethionine C16H19N3O3S 334.122 334 171 100 20 11.201 1.4 4.0 0.5–100 0.9996 S-AA, N-PAA
81 DL-Homocysteine C20H22N4O5S 431.1384 431 171 130 20 10.291, 10.611 6.9 5.9 2.3–100 0.9912 S-AA, N-PAA
82 DL-Lanthionine C26H24N6O6S 275.0812 275 171 100 10 7.986, 8.217 3.1 8.3 1.0–400 0.9986 S-AA, N-PAA
83 Glutathione C26H30N6O9S 603.1868 603 171 120 20 8.784, 9.053 4.1 6.8 1.4–100 0.9995 SP, S-AA
84 γ-Glu-Cys C24H27N5O8S 546.1653 546 171 140 20 8.791, 8.933 0.9 2.3 0.3–250 0.9916 SP, S-AA
85 L-Carnosine (β-ala-L-his) C19H20N6O4 397.1619 397 171 120 20 4.964 18.3 28.4 6.1–200 0.9989 SP
86 L-Anserine (β-ala-N-methyl-his) C20H22N6O4 411.1775 411 171 140 40 5.203 2.8 5.7 0.9–200 0.9935 SP
87 Ala-leu C19H24N4O4 373.187 373 171 130 20 11.574 0.7 1.7 0.2–200 0.9998 SP
88 Ala-Trp C24H23N5O4 446.1823 446 171 140 20 11.753 1.6 5.3 0.5–50 0.9998 SP
89 Leu-Pro C21H26N4O4 399.2027 399 171 130 20 13.678 0.3 0.8 0.1–500 0.9967 SP
90 trans-4-Hydroxy-L-proline C15H15N3O4 302.1135 302 171 120 20 3.091 2.2 2.1 0.7–200 0.999 N-PAA, MAA
91 O-Phospho-L-serine C13H14N3O7P 356.0642 356 171 100 10 3.633 23.4 65.2 7.8–1000 0.999 N-PAA, MAA
92 O-Phosphorylethanolamine C12H14N3O5P 312.0744 312 171 100 10 3.875 1.2 4.3 0.4–200 0.9993 N-PAA, MAA
93 Sarcosine C13H13N3O3 260.103 260 171 100 10 4.412 4.1 6.2 1.4–200 0.9947 N-PAA, MAA
94 3-Methyl-L-histidine C17H17N5O3 340.1404 340 171 120 20 4.457 7.5 11.4 2.5–100 0.9998 N-PAA, MAA
95 Nε,Nε,Nε-Trimethyllysine C19H26N4O3 180.1075 180 171 120 20 4.524 1.0 3.6 0.3–500 0.9919 N-PAA, MAA
96 O-Phospho-L-threonine C14H16N3O7P 370.0799 370 171 120 20 4.817 3.8 20.7 1.3–1000 0.9904 N-PAA, MAA
97 1-Methyl-L-histidine C17H17N5O3 340.1404 340 171 100 20 4.897 9.4 19.4 3.1–100 0.9995 N-PAA, MAA
98 Asymmetric dimethylarginine C18H24N6O3 373.1983 373 171 120 20 6.24 31.3 37.5 10.4–50 0.9996 N-PAA, MAA
99 O-acetyl-L-serine C15H15N3O5 318.1084 318 171 120 10 6.941 1.9 8.6 0.6–200 0.9995 N-PAA, MAA
100 O-phospho-L-tyrosine C19H18N3O7P 432.0955 432 171 120 20 7.179 17.8 85.2 5.9–1000 0.9932 N-PAA, MAA
101 Nα-Acetyl-L-lysine C18H22N4O4 359.1714 359 171 120 20 7.59 2.0 3.7 0.7–200 0.9996 N-PAA, MAA
102 DL-5-Hydroxylysine C26H26N6O5 252.1055 252 171 100 10 7.986 1.7 3.2 0.6–100 0.9992 N-PAA, MAA
103 5-Hydroxy-L-tryptophan C21H18N4O4 391.1401 391 171 100 20 8.001 2.6 2.5 0.9–200 0.9958 N-PAA, MAA
104 4-Hydroxy-L-isoleucine C16H19N3O4 318.1448 318 171 80 20 8.404 5.2 5.2 1.7–50 0.9998 N-PAA, MAA
105 Ethanolamine C12H13N3O2 232.1081 232 171 100 20 5.024 1.0 5.6 0.3–200 0.9998 ALA
106 Methylamine C11H11N3O 202.0975 202 171 80 10 5.076 0.6 1.9 0.2–200 0.999 ALA
107 Agmatine C15H20N6O 301.1771 301 171 120 20 5.68 1.8 6.3 0.6–200 0.9992 NT, ALA
108 Ethylamine C12H13N3O 216.1131 216 171 100 20 6.613 1.7 20.1 0.6–200 0.9997 ALA
109 Putrescine C24H24N6O2 215.1053 215 171 120 20 9.008 2.5 11.3 0.8–200 0.9998 ALA
110 Cadaverine C25H26N6O2 222.1131 222 171 100 20 10.284 2.5 6.5 0.8–200 0.9996 ALA
111 Spermidine C37H37N9O3 219.4413 219 171 80 20 12.641 3.5 19.9 1.2–500 0.9945 ALA
112 Spermine C50H50N12O4 442.2112 442 171 140 20 13.292 8.1 40.0 2.7–200 0.9959 ALA
113 NH4Cl C10H9N3O 188.0818 188 171 80 10 3.076 0.4 0.7 0.1–200 0.9979 Ammonium
114 Prolinamide C15H16N4O2 285.1346 285 171 80 20 5.501 1.2 3.3 0.4–200 0.9993 ALA
115 Allantoin C14H12N6O4 329.0993 329 171 120 20 6.521 15.8 25.9 5.3–100 0.9989 ALA
116 5-Hydroxydopamine C18H17N3O4 340.1292 340 171 120 20 7.061 3.6 6.1 1.2–50 0.9998 ALA
117 3,4-dihydroxy-DL-phenylalanine C19H17N3O5 368.1241 368 171 120 20 7.725 2.7 3.1 0.9–200 0.9996 ALA
118 DL-Normetanephrine C19H19N3O4 354.1448 354 171 120 20 8.045 2.5 3.2 0.8–100 0.9997 ALA
119 2-Amino-2-methyl-1-propanol C14H17N3O2 260.1394 260 171 100 10 8.091 0.2 0.3 0.1–400 0.9992 ALA
120 1,3-Diaminopropane C23H22N6O2 208.0975 208 171 80 10 8.418 1.8 7.4 0.6–200 0.9993 ALA
121 1,2-Diaminopropane C23H22N6O2 208.0975 208 171 80 10 8.821 0.9 4.4 0.3–200 0.9992 ALA
122 L-Tryptophanamide C21H19N5O2 374.1612 374 171 100 20 10.649 1.1 3.2 0.4–100 0.9991 ALA
123 Isopentylamine C15H19N3O 258.1601 258 171 120 20 13.382 0.9 2.7 0.3–500 0.9957 ALA
124 Desipramine C28H28N4O 437.2336 437 171 130 20 14.072 0.3 0.4 0.1–100 0.9995 ALA
125 Methylguanidine C22H19N7O2 207.5873 — — — — — — — — — guanidines
126 Adenosine C20H19N7O5 438.152 — — — — — — — — — NT

AS: amino-saccharides; PAA: proteinogenic amino acids; NT: neurotransmitters; N-PAA: Non-proteinogenic amino acids; ALA: aliphatic amines; ARA: aromatic amines; S-AA: sulfur-containing analytes; SP: small peptides; MAA: modified amino acids.