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No. | Type | Name | Rt | Mode | Molecular formula | Parent ion (m/z) | Error (ppm) | Secondary ion fragment (m/z) (relative abundance %) |
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1 | Amino acids | L-Lysine | 0.8 | [M + H]+ | C6H14N2O2 | 147.1124 | −2.72 | 84.0807 (100); 56.0501 (39.18) |
2 | L-Arginine | 1.2 | [M + H]+ | C6H14N4O2 | 175.1202 | 6.85 | 70.0659 (100); 60.0562 (24.63); 116.0711 (10.62); 130.0983 (8.97) |
3 | L-Asparagine | 1.4 | [M + H]+ | C4H8N2O3 | 133.0619 | 8.27 | 74.0241 (100); 70.0292 (11.73) |
4 | L-Glutamine | 1.4 | [M + H]+ | C5H10N2O3 | 147.0765 | 0.68 | 84.0449 (100); 56.0502 (74.6); |
5 | L-Glutamic acid | 1.4 | [M + H]+ | C5H9NO4 | 148.0606 | 1.35 | 84.0447 (100); 56.05 (97.69) |
6 | L-Methionine | 1.5 | [M + H]+ | C5H11NO2S | 150.0584 | 0.67 | 61.0111 (100); 56.05 (29) |
7 | L-Tyrosine | 1.7 | [M + H]+ | C9H11NO3 | 182.0821 | 4.94 | 136.076 (100); 91.0548 (95.47); 119.05 (85.14); 123.0446 (78.48) |
8 | L-Norleucine | 1.7 | [M + H]+ | C6H13NO2 | 132.1021 | 1.51 | 86.0963 (100); 69.0696 (11.38) |
9 | L-Isoleucine | 1.8 | [M + H]+ | C6H13NO2 | 132.1023 | 3.03 | 86.0964 (100); 69.0701 (40.42) |
10 | L-Glutimic acid | 1.9 | [M + H]+ | C5H7NO3 | 130.0501 | 1.54 | 56.0499 (100); 84.0449 (69.91) |
11 | L-Proline | 2.6 | [M + H]+ | C5H9NO2 | 116.0715 | 7.75 | 70.0632 (100); 100.094 (5.44); 68.0453 (6.39) |
12 | L-Phenylalanine | 2.6 | [M + H]+ | C9H11NO2 | 166.0876 | 7.83 | 120.0819 (100); 103.0551 (21.77) |
13 | L-Tryptophan | 3.9 | [M + H]+ | C11H12N2O2 | 205.0969 | −1.46 | 146.06 (100); 118.0651 (36.27); 144.0806 (27.71); 188.0703 (17.62) |
14 | N-Acetyl-D-phenylalanine | 7.4 | [M − H]− | C11H13NO3 | 206.0792 | −15.04 | 58.0234 (100); 162.8736 (27.81); 103.0427 (38.8); 100.9231 (35.66); 91.0451 (28.87) |
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15 | Alkaloids | N-Benzylidenemethylamine | 2.6 | [M + H]+ | C8H9N | 120.0818 | 8.33 | 103.055 (100); 77.0395 (46.06) |
16 | Coclaurine | 3.2 | [M + H]+ | C17H19NO3 | 286.1436 | −0.7 | 107.0485 (87.66); 255.101 (51.67); 161.0594 (31.5) |
17 | N-Methylisococlaurine | 3.7 | [M + H]+ | C18H21NO3 | 300.1593 | −0.33 | 107.0486 (100); 143.0491 (29.83); 237.0899 (26.7); 137.0589 (25.93) |
18 | N-Methylcoclaurine | 4.0 | [M + H]+ | C18H21NO3 | 300.1594 | 0 | 107.049 (100); 237.0912 (16.08); 137.0617 (11.86); 269.1176 (9.57) |
19 | Armepavine | 5.0 | [M + H]+ | C19H23NO3 | 314.1776 | 7.96 | 283.1346 (100); 107.0501 (91.63) |
20 | Norarmepavine | 5.3 | [M + H]+ | C18H21NO3 | 300.1614 | 6.66 | 107.0499 (100); 283.1343 (62.68); 268.1136 (29.18) |
21 | Lirinidine | 5.7 | [M + H]+ | C18H19NO2 | 282.1493 | 1.42 | 219.0803 (100); 251.1065 (98.48); 191.0853 (45.05) |
22 | Caaverine | 5.9 | [M + H]+ | C17H17NO2 | 268.135 | 6.71 | 191.086 (100); 251.1076 (93.94); 219.081 (90.13) |
23 | Nuciferine | 7.2 | [M + H]+ | C19H21NO2 | 296.1668 | 7.77 | 265.1241 (100); 250.1006 (51.18); 234.1042 (18.61) |
24 | Roemerine | 7.4 | [M + H]+ | C18H17NO2 | 280.1354 | 7.85 | 249.0928 (100); 219.0822 (16.36) |
25 | (2Z)-N-[2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-2-propenamide | 8.5 | [M + H]+ | C18H19NO5 | 330.1365 | 8.78 | 177.0559 (100); 145.0294 (20.88) |
26 | p-Coumaroyltyramine | 9.1 | [M + H]+ | C17H17NO3 | 284.1308 | 9.5 | 147.0452 (100); 121.0656 (47.76) |
27 | Adenosine | 9.2 | [M + H]+ | C18H19NO4 | 314.1389 | 0.64 | 177.0544 (100); 121.0644 (29.67); 145.0281 (19.77) |
28 | N-Feruloyl-3-methoxytyramine | 9.4 | [M + H]+ | C19H21NO5 | 344.1525 | 9.59 | 177.0561 (100); 145.0295 (15.55) |
29 | (±)-Aegeline | 10.6 | [M + H]+ | C18H19NO3 | 298.1443 | 1.68 | 131.0493 (100) |
30 | Dehydrostephanine | 13.1 | [M + H]+ | C19H17NO3 | 308.1308 | 8.76 | 249.0925 (100); 219.0816 (20.34); 191.0873 (7.86) |
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31 | Nucleotides | Adenosine | 2.0 | [M + H]+ | C10H13N5O4 | 268.1055 | 5.59 | 136.0625 (100) |
32 | Guanosine | 2.3 | [M + H]+ | C10H13N5O5 | 284.0993 | 1.41 | 152.0556 (100); 136.0725 (10.68) |
33 | Adenosine 5′-monophosphate | 3.4 | [M + H]+ | C10H14N5O7P | 348.0725 | 6.03 | 136.0627 (100) |
34 | Succinyladenosine | 4.3 | [M + H]+ | C14H17N5O8 | 384.1153 | 0.78 | 252.0717 (100); 162.0769 (39.73); 192.0507 (22.66) |
35 | 5′-Deoxy-5′-(methylthio)adenosine | 4.4 | [M + H]+ | C11H15N5O3S | 298.0988 | 6.71 | 192.0607 (100); 224.5401 (32.24); 136.1431 (6.7) |
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36 | Flavanols | Gallocatechin | 3.6 | [M + H]+ | C15H14O7 | 307.0834 | 7.16 | 139.0399 (100) |
37 | Catechin | 5.1 | [M + H]+ | C15H14O6 | 291.0887 | 8.24 | 139.0401 (100); 123.0449 (52.38); 147.0454 (17.44) |
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38 | Phenylpropanoids | Chlorogenic acid | 5.1 | [M − H]− | C16H18O9 | 353.0871 | 0.89 | 191.0555 (100) |
39 | Isoferulic acid | 7.8 | [M − H]− | C10H10O4 | 193.048 | −13.47 | 134.0356 (100); 160.8392 (61.34); 135.038 (16.95) |
40 | N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]cinnamide | 9.8 | [M + H]+ | C17H17NO3 | 284.1282 | 0.35 | 131.0492 (100); 137.0592 (12.1) |
41 | Organic acids | Gluconic acid | 1.3 | [M − H]− | C6H12O7 | 195.0527 | 8.72 | 75.0099 (100); 59.0155 (53.2) |
42 | L-Malic acid | 1.7 | [M − H]− | C4H6O5 | 133.013 | −9.02 | 71.015 (100); 72.9945 (30.4); 59.0156 (7.8) |
43 | Succinic acid | 1.8 | [M − H]− | C4H6O4 | 117.0196 | 2.56 | 73.0303 (100) |
44 | Citric acid | 2.0 | [M − H]− | C6H8O7 | 191.0202 | 2.62 | 87.0086 (100); 111.0093 (85.8); 85.0302 (47.32) |
45 | 4-Acetamidobutyric acid | 2.3 | [M + H]+ | C6H11NO3 | 146.0814 | 1.37 | 68.9972 (100); 86.0607 (51.2); 56.0501 (29.66) |
46 | D-Pantothenic acid | 3.8 | [M + H]+ | C9H17NO5 | 220.1193 | 6.36 | 90.0557 (100); 124.0764 (29.73); 202.1084 (11.79) |
47 | 2-Isopropylmalic acid | 5.3 | [M − H]− | C7H12O5 | 175.0587 | −14.28 | 115.0388 (100); 203.9261 (84.5); 177.0164 (52.28) |
48 | Azelaic acid | 9.3 | [M − H]− | C9H16O4 | 187.095 | −13.9 | 57.0356 (100); 123.083 (96.94); 99.9262 (29.11); 97.0665 (75.39); 83.0508 (27.5); 80.0268 (40.6) |
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