1 | 1.94 | D-Arginine | Amino acids, peptides, and analogues | C6 H14 N4 O2 | 174.11087 | + | - | + | | 173.10362 | M-H | 4.63 | 131.08147; 58.03965; 83.0601; 132.08496; 112.0869; 72.00761; 132.01373; 113.071; 129.99805; 118.24508 | HMDB, Software |
2 | 1.99 | α,α-Trehalose (Trehalose) | Carbohydrates and carbohydrate conjugates | C12 H22 O11 | 342.11638 | +++ | +++ | ++ | | 341.10904 | M-H | -0.48 | 59.01249; 89.02302; 71.01244; 101.02306; 113.02316; 119.03378; 85.02811; 72.99171; 95.01252; 60.01577 | HMDB, Software, Navarro et al. 2015 |
3 | 2.12 | Quinic acid I | Alcohols and polyols | C7 H12 O6 | 192.0627 | +++ | +++ | ++ | 221, 197, 272 | 191.01913 | M-H | 3.59 | 85.02811; 93.0332; 87.00736; 59.01253; 71.01244; 81.03316; 109.02834; 69.0332; 67.01757; 191.05505 | Software; Singh et al. 2016; Goufo et al. 2020, Oliveira et al. 2009; D’Urso et al. 2019 HMDB |
4 | 2.13 | Unknown | | C17 H16 O7 | 332.0877 | +++ | +++ | ++ | 221, 197, 272 | 331.08032 | M-H | 5.74 | 125.02319; 151.00266; 169.01338; 168.00552; 83.01245; 175.00272; 149.99474; 126.02649; 107.01262; 152.00601 | |
5 | 2.13 | Myo-Inositol | Alcohols and polyols | C6 H12 O6 | 180.0626 | ++ | ++ | +++ | | 179.05528 | M-H | 4.39 | 75.00735; 59.01249; 72.99173; 71.01248; 87.0074; 73.02814; 85.02808; 55.01757; 57.03312; 69.0331 | Muñoz Labrador et al. 2018, Software; HMDB |
6 | 2.27 | Citric acid | Tricarboxylic acids and derivatives | C6 H8 O7 | 192.02638 | ++ | +++ | +++ | | 191.01907 | M-H | 3.25 | 87.00738; 111.00748; 57.03323; 85.02808; 67.01755; 73.02805; 59.01251; 72.99168; 88.01073; 112.01082 | HMDB, Software |
7 | 2.30 | Gallic acid hexoside I | Phenolic acids and derivatives | C13 H16 O10 | 332.07464 | + | ++ | + | | 331.06735 | M-H | -0.87 | 125.02318; 151.00266; 168.00543; 169.01332; 83.01243; 149.99474; 175.00298; 126.02671; 124.01508; 152.00616 | Šuković et al 2020; |
8 | 2.31 | Dihydroxybenzoic acid di-pentoside I | Phenolic acids and derivatives | C17 H22 O12 | 418.11159 | + | - | - | | 417.10431 | M-H | -1.10 | 152.0105; 417.10428; 109.02835; 108.02039; 153.01404; 241.07153; 418.10672; 163.03912; 151.03883; 61.98693 | Ammer et. 2015 |
9 | 2.32 | Syringic acid malate I | Phenolic acids and derivatives | C13 H14 O9 | 314.06425 | ++ | - | - | | 313.05698 | M-H | -1.48 | 135.04401; 133.01309; 115.00242; 71.01245; 72.99171; 136.04745; 123.04393; 179.03426; 109.02805; 197.04434 | Amar et al. 2015; |
10 | 2.34 | Dihydroxybenzoic acid hexoside I | Phenolic acids and derivatives | C13 H16 O9 | 316.08003 | - | ++ | + | | 315.07275 | M-H | -1.88 | 108.02037; 152.01048; 123.0439; 109.02869; 153.05464; 153.01849; 59.01244; 71.01259; 85.02819; 110.03151 | Ammer et al. 2016 |
11 | 2.34 | Quercetin-3-O-hexosyl(1–2)deoxyhexosyl-7-O-hexoside I | Flavonoids and derivatives | C33 H40 O21 | 772.20662 | + | - | - | | 771.19934 | M-H | -0.52 | 771.19989; 609.14667; 772.20331; 610.1496; 463.08813; 428.14502; 462.08133; 301.0343; 429.14923; 191.01917 | Ammar et al. 2015; Pubchem |
12 | 2.36 | 5-Caffeoylquinic acid (Neochlorogenic acid) | Phenolic acids and derivatives | C16 H18 O9 | 354.09538 | + | ++ | + | | 353.08810 | M-H | -0.83 | 191.05545; 135.04402; 179.03419; 192.05899; 136.04736; 111.00748; 93.03313; 173.04492; 111.04379; 85.02807 | Ginovyan et. al 2022 RN; HMDB |
13 | 2.39 | cis-Aconitic acid | Tricarboxylic acids and derivatives | C6 H6 O6 | 174.01564 | + | + | - | | 173.00836 | M-H | 4.60 | 111.00748; 93.03319; 57.03322; 67.01755; 85.02811; 72.99164; 83.01239; 71.01254; 55.01767; 58.02858 | Pedro José Correia et al. 2014; Software; HMDB |
14 | 2.83 | Dihydroxybenzoic acid hexoside II | Phenolic acids and derivatives | C13 H16 O9 | 316.07987 | - | + | - | | 315.07257 | M-H | -1.38 | 135.0441; 135.02876; 109.02827; 75.0073; 153.01828; 136.04736; 72.99164; 108.02044; 123.04383; 152.0105 | Ammer et al. 2016 |
15 | 2.83 | Gallic acid hexoside II | Phenolic acids and derivatives | C13 H16 O10 | 332.07464 | - | ++ | - | 199 | 331.06735 | M-H | -0.87 | 125.02323; 151.00269; 168.00551; 169.01332; 149.99481; 83.01246; 126.0266; 175.0029; 124.0154; 331.06689 | Sukovich et al. 2020 |
16 | 2.91 | Unknown | | | 165.07816 | + | + | + | | 164.07092 | M-H | | 72.00771; 96.95868; 78.95764; 72.00374; 81.32565; 61.9869; 83.21603; 56.15956; 62.08599; 69.9082 | |
17 | 2.98 | Pantothenic acid (VitaminB5) | Alcohols and polyols | C9 H17 N O5 | 219.11045 | + | - | - | | 218.10318 | M-H | 1.02 | 71.04883; 88.03897; 71.01244; 99.04379; 59.01249; 146.08138; 116.0705; 131.02838; 72.00761; 72.99153 | Software; HMDB |
18 | 3.06 | Vanillic acid glucoside | Phenolic acids and derivatives | C14 H18 O9 | 330.0955 | + | - | - | | 329.08823 | M-H | -1.26 | 108.02039; 152.0105; 123.04393; 167.03407; 109.02364; 122.03608; 153.0139; 124.04737; 85.02814; 168.03731 | Ammar et al. 2020 |
19 | 3.12 | Dihydroxybenzoic acid hexoside IV | Phenolic acids and derivatives | C13 H16 O9 | 316.08003 | - | + | ++ | | 315.07275 | M-H | -1.88 | 108.02038; 123.04389; 152.0105; 153.05466; 109.02876; 153.01842; 124.04729; 154.05814; 110.03172; 85.02805 | Ammer et al. 2016 |
20 | 3.12 | Syringic acid malate II | Phenolic acids and derivatives | C13 H14 O9 | 314.06425 | + | - | - | | 313.05698 | M-H | -1.48 | 135.04401; 115.00242; 133.01311; 136.04736; 71.01242; 107.04904; 123.04408; 109.02847; 151.03867; 153.05449 | Amar et al. 2015; |
21 | 3.34 | Hydroxybenzoic acid hexoside | Phenolic acids and derivatives | C13 H16 O8 | 300.08484 | - | ++ | + | | 299.07755 | M-H | -1.07 | 59.01247; 137.0233; 71.01242; 89.02299; 93.03319; 121.02821; 101.02313; 179.03409; 113.02312; 136.01552 | Šuković et al 2020; |
22 | 3.38 | Caffeic acid hexoside | Phenolic acids and derivatives | C15 H18 O9 | 342.09544 | ++ | + | - | | 341.08817 | M-H | -1.04 | 135.04401; 91.05392; 136.04736; 161.02335; 179.03415; 59.01249; 93.03318; 89.02303; 71.01242; 101.02295 | Sukovich D. et al. 2020 |
23 | 3.40 | Dihydrocaffeic acid hexose | Phenolic acids and derivatives | C15 H20 O9 | 344.11093 | ++ | - | - | | 343.10364 | M-H | -0.57 | 137.05966; 181.04985; 163.03909; 109.02823; 121.02825; 138.0631; 182.05353; 93.06954; 135.04414; 71.01236 | Ammer et al. 2015 |
25 | 3.45 | (epi)Gallocatechin | Flavonoids and derivatives | C15 H14 O7 | 306.07425 | - | +++ | + | | 305.06696 | M-H | -0.96 | 125.02322; 137.02321; 167.03403; 139.03899; 109.02823; 165.01826; 57.0332; 164.01073; 111.04375; 123.00745 | Ginovyan et. al 2022 RN; Pubcheam |
26 | 3.58 | 5-Caffeoylquinic acid (Neochlorogenic acid) | Phenolic acids and derivatives | C16 H18 O9 | 354.09535 | + | +++ | ++ | 206, 324 | 353.08807 | M-H | -0.75 | 191.05537; 135.04401; 179.03415; 192.05872; 136.04732; 180.03778; 161.02328; 85.02808; 134.03627; 173.0442 | Ginovyan et. al 2022 RN; HMDB |
27 | 3.81 | 1-Caffeoyl-beta-D-glucose | Phenolic acids and derivatives | C15 H18 O9 | 342.09529 | - | ++ | ++ | | 341.08801 | M-H | -0.60 | 161.02348; 133.02837; 162.02689; 135.04404; 59.01251; 179.0341; 181.04974; 137.05968; 71.01246; 89.02299 | Goufo et al. 2020; Anttonen et al. 2006 |
28 | 3.87 | Xanthurenic acid | Quinoline carboxylic acids | C10 H7 N O4 | 205.03706 | - | + | - | | 204.02979 | M-H | 2.19 | 116.04932; 160.03943; 159.03162; 132.04428; 131.0365; 74.02331; 142.06512; 91.01753; 117.05254; 90.03355 | Software; HMDB |
29 | 3.98 | Dihydroxybenzoic acid pentoside | Phenolic acids and derivatives | C12 H14 O8 | 286.06913 | + | - | - | | 285.06183 | M-H | -0.91 | 108.02038; 152.0105; 109.02938; 153.01801; 109.02245; 110.03162; 81.03331; 135.00793; 154.02119; 133.02808 | Ammar et al. 2015 |
30 | 3.98 | D-Tryptophan | Amino acids, peptides, and analogues | C11 H12 N2 O2 | 204.08941 | ++ | ++ | ++ | | 203.08211 | M-H | 2.29 | 116.04932; 74.02332; 142.0652; 117.05277; 72.00768; 143.06841; 130.06483; 74.01929; 185.86937; 110.54936 | Pubchem; HMDB; Téglás et al. 2023 |
31 | 4.11 | Syringic acid malate III | Phenolic acids and derivatives | C13 H14 O9 | 314.06407 | - | + | - | | 313.05679 | M-H | -0.91 | 135.02876; 151.03908; 133.02832; 75.00735; 89.023; 152.04257; 59.01247; 134.0316; 109.02826; 136.03233 | Amar et al. 2015; |
32 | 4.13 | Esculetin hexoside | Hydroxycoumarins | C15 H16 O9 | 340.07961 | + | + | + | | 339.07236 | M-H | -0.51 | 177.01849; 178.02187; 191.03432; 219.02957; 133.02834; 203.03415; 176.01073; 231.02914; 147.04393; 203.08211 | Ammar et al. 2015 |
33 | 4.15 | Caftaric acid | Phenolic acids and derivatives | C13 H12 O9 | 312.04832 | - | - | +++ | 328, 192, 218, 236 | 311.04105 | M-H | -0.59 | 135.04404; 149.00816; 87.00739; 179.03415; 136.04738; 72.99168; 59.01249; 134.03641; 103.00239; 180.0379 | Aouey B. et al. 2016; Goufo et al. 2020; HMDB |
34 | 4.16 | Caffeoylthreonic acid I | Phenolic acids and derivatives | C13 H14 O8 | 298.06904 | - | ++ | - | | 297.06177 | M-H | -0.57 | 135.02901; 75.00734; 135.04425; 89.02302; 161.02354; 59.01249; 136.03224; 72.99174; 117.01813; 179.03407 | Šuković et al. 2020, Izabela Grzegorczyk-Karolak et al. 2020 |
35 | 4.30 | quercetin-3-O-hexosyl(1–2)deoxyhexosyl-7-O-hexoside II | Flavonoids and derivatives | C33 H40 O21 | 772.20689 | ++ | + | - | 203, 255, 352 | 771.19958 | M-H | -0.87 | 771.19983; 609.14667; 772.20313; 610.14923; 463.08829; 462.08081; 301.03561; 464.09277; 773.20471; 300.03049 | Ammar et al. 2015; Pubchem |
36 | 4.32 | Dihydroxybenzoic acid di-pentoside II | Phenolic acids and derivatives | C17 H22 O12 | 418.11155 | ++ | - | - | | 417.10431 | M-H | -1.00 | 152.01051; 417.10416; 109.02834; 108.02037; 153.01402; 418.10791; 241.07182; 151.03903; 163.03931; 285.06165 | Ammer et. 2015 |
37 | 4.34 | (epi)Gallocatechin | Flavonoids and derivatives | C15 H14 O7 | 306.07428 | - | ++ | - | | 305.06702 | M-H | -1.06 | 125.02319; 137.02322; 139.03896; 167.03407; 109.02821; 165.01851; 57.03324; 123.00745; 219.06592; 164.01064 | Ginovyan et. al 2022 RN; Pubchem |
38 | 4.35 | Quercetin 3-O-hexuronide-7-O-hexoside I | Flavonoids and derivatives | C27 H28 O18 | 640.12817 | - | - | + | | 639.12103 | M-H | -0.94 | 463.08875; 301.03555; 464.09186; 302.0386; 639.12146; 343.04633; 113.02321; 175.02377; 195.02902; 300.02811 | Šuković et al 2020 |
39 | 4.36 | Quercetin O-di-hexoside/ Quercetin 3,4'-diglucoside | Flavonoids and derivatives | C27 H30 O17 | 626.14883 | ++ | + | + | | 625.14160 | M-H | -0.84 | 463.08801; 625.14148; 462.0809; 301.03537; 626.14545; 464.0918; 299.01926; 302.03976; 300.02408; 343.04614 | Ammar et al. 2015, pubchem |
40 | 4.47 | Caffeoylthreonic acid II | Phenolic acids and derivatives | C13 H14 O8 | 298.06907 | - | +++ | - | 205, 326 | 297.06177 | M-H | -0.67 | 135.02876; 75.00735; 89.02299; 135.04362; 59.01246; 161.02325; 72.99171; 136.03209; 117.01809; 133.02815 | Šuković et al. 2020, Izabela Grzegorczyk-Karolak et al. 2020 |
41 | 4.73 | 3-Isopropylmalic acid | Fatty acids and conjugates | C7 H12 O5 | 176.06768 | ++ | ++ | + | | 175.06035 | M-H | 4.52 | 85.06448; 115.03906; 59.0125; 113.05952; 118.96519; 87.04375; 86.0676; 90.9697; 57.0332; 199.26285 | Software; HMDB |
42 | 4.80 | 5-p-Coumaroylquinic acid | Phenolic acids and derivatives | C16 H18 O8 | 338.10052 | - | +++ | + | 206, 298 | 337.09326 | M-H | -1.04 | 119.04896; 163.03906; 191.05534; 120.05228; 164.04272; 111.0438; 192.05904; 155.03383; 93.03313; 173.04491 | HMDB |
43 | 4.84 | Coumaric acid hexoside isomer I | Phenolic acids and derivatives | C15 H18 O8 | 326.10046 | ++ | ++ | ++ | | 325.09320 | M-H | -0.89 | 119.04897; 163.03909; 120.0523; 164.0425; 145.02885; 105.56142; 128.45732; 90.27195; 199.3804; 100.57958 | Šuković et al 2020 |
44 | 5.06 | Chlorogenic acid I (3-O-Caffeoylquinic acid) | Phenolic acids and derivatives | C16 H18 O9 | 354.09536 | +++ | +++ | - | 216, 325 | 353.08813 | M-H | -0.78 | 191.05545; 192.05898; 85.02813; 173.04477; 161.02335; 135.04393; 93.03318; 127.03879; 87.00759; 179.03423 | HMDB; Duckstein S. et al 2012; Goufo et al. 2020; HMDB |
45 | 5.39 | Coumaric acid hexoside Isomer II | Phenolic acids and derivatives | C15 H18 O8 | 326.10047 | + | ++ | + | | 325.09320 | M-H | -0.92 | 145.02849; 117.03333; 146.03186; 59.01246; 119.04898; 71.01244; 89.02297; 101.0232; 163.03854; 118.03664 | Goufo et al. 2020; Šuković et al 2020 |
46 | 5.49 | (+)-Catechin/(-)-Epicatechin | Flavonoids and derivatives | C15 H14 O6 | 290.07927 | + | ++ | ++ | | 289.07196 | M-H | -0.79 | 109.02821; 123.04391; 125.0232; 151.03908; 97.02811; 137.02333; 203.07109; 95.04882; 149.02325; 139.03926 | Ginovyan et. al 2022; Goufo et al. 2020; Ammer et al. 2015 |
47 | 5.57 | Unknown | | C20H32O10 | 432.19975 | - | +++ | ++ | | 431.19247 | M-H | -0.46 | 89.02297; 59.01248; 119.03374; 71.01247; 101.02328; 113.02322; 83.049; 198.32399; 322.27975; 107.79929 | |
48 | 5.64 | Kaempferol-3 (7-O-glucosyl)galactoside | Flavonoids and derivatives | C27 H30 O16 | 610.15376 | - | ++ | - | | 609.14648 | M-H | -0.61 | 447.09308; 285.04053; 446.08588; 609.14697; 448.0972; 286.04407; 283.02448; 610.14984; 327.05106; 489.10571 | Gaufo et al. 2020 |
49 | 5.76 | Coumaroyltartaric acid isomer II | Phenolic acids and derivatives | C13 H12 O8 | 296.0534 | + | - | ++ | | 295.04611 | M-H | -0.61 | 119.04899; 163.03915; 120.05235; 87.00735; 59.01245; 164.04276; 149.00781; 112.98682; 72.99168; 93.03304 | Aouey B. et al. 2016 |
50 | 5.93 | Cafeic acid hexoside | Phenolic acids and derivatives | C15 H18 O9 | 342.09535 | - | + | + | | 341.08807 | M-H | -0.77 | 135.04399; 179.03423; 179.07037; 57.03321; 121.02822; 136.04749; 180.03755; 180.07364; 109.02811; 122.03149 | Goufo et al. 2020; Sukovich et al. 2020 |
51 | 5.93 | Ferulic acid hexoside | Phenolic acids and derivatives | C16 H20 O9 | 356.11108 | - | - | ++ | | 355.10382 | M-H | -0.97 | 175.03915; 160.01559; 176.04263; 134.03607; 59.01249; 161.01901; 89.02298; 71.0124; 132.02043; 193.04987 | Sukovich et al. 2020 |
52 | 5.99 | Unknown | | C20 H32 O10 | 432.19987 | ++ | +++ | + | | 431.19269 | M-H | -0.74 | 153.09113; 89.02306; 71.01242; 59.01245; 101.02297; 152.08337; 113.0231; 205.12274; 85.02791; 119.03396 | |
53 | 6.12 | Sinapoyl hexose | Phenolic acids and derivatives | C17 H22 O10 | 386.12184 | + | + | - | | 385.11465 | M-H | -1.40 | 208.03722; 164.04703; 223.06084; 179.0706; 149.0233; 152.01053; 209.04063; 59.01252; 193.01324; 85.02812 | Maor Battat 2019 PHD thesis, HMDB |
54 | 6.18 | Lariciresinol glucoside | Lignans | C26 H34 O11 | 522.21065 | - | - | + | | 521.20337 | M-H | -1.02 | 359.15036; 360.15369; 344.12659; 345.12991; 112.98476; 313.10883; 71.01221; 113.023; 109.02826; 101.02277 | Ginovyan et. al 2022 |
55 | 6.28 | Fertaric acid | Phenolic acids and derivatives | C14 H14 O9 | 326.06413 | - | - | ++ | | 325.05685 | M-H | -1.06 | 134.03616; 193.05; 135.03952; 117.03332; 87.00736; 59.01249; 149.05974; 178.02644; 112.98679; 194.05363 | Goufo et al. 2020; HMDB |
56 | 6.34 | 5-p-Coumaroylquinic acid | Phenolic acids and derivatives | C16 H18 O8 | 338.10057 | - | ++ | - | | 337.09329 | M-H | -1.18 | 173.04466; 119.04899; 93.03319; 149.05981; 191.05537; 163.03914; 111.04379; 161.02351; 115.00241; 174.04817 | HMDB |
57 | 6.34 | Caffeoylthreonic acid III | Phenolic acids and derivatives | C13 H14 O8 | 298.06906 | - | + | - | | 297.06180 | M-H | -0.64 | 135.02878; 75.00733; 135.04411; 89.02298; 59.01245; 161.02327; 136.03201; 117.01806; 72.99164; 136.04704 | Šuković et al. 2020, Izabela Grzegorczyk-Karolak et al. 2020 |
58 | 6.52 | Luteolin C-hexoside C-pentoside II | Flavonoids and derivatives | C26 H28 O15 | 580.14345 | ++ | - | - | 213, 350, 270 | 579.13617 | M-H | -1.08 | 489.10416; 579.13599; 399.07245; 369.06177; 459.09372; 580.14008; 490.10782; 519.11426; 429.08365; 400.07544 | Ammar et al. 2015; Zhao et al 2023; Li et al. 2023 |
59 | 6.71 | Isoschaftoside I | Flavonoids and derivatives | C26 H28 O14 | 564.14808 | + | - | - | | 563.14081 | M-H | -0.30 | 563.14111; 353.06699; 564.14417; 443.09869; 473.10913; 383.07721; 474.11096; 444.10303; 354.07016; 203.03447 | Li et al. 2021; Takahashi et al. 2017 |
60 | 6.73 | Esculetin (6,7 dihydroxycoumarin) | Hydroxycoumarins | C9 H6 O4 | 178.02589 | ++ | + | + | | 177.01862 | M-H | 4.04 | 89.03828; 105.0333; 133.02829; 93.03323; 81.03319; 77.03833; 95.04885; 149.02344; 121.02843; 177.01828 | HMDB; Goufo et al. 2020; Aouey B. et al. 2016 |
61 | 6.78 | (+)-Catechin | Flavonoids and derivatives | C15 H14 O6 | 290.07929 | + | + | + | | 289.07199 | M-H | -0.86 | 109.02819; 123.04385; 125.02316; 151.03894; 97.02809; 137.02319; 203.07076; 95.04887; 149.0233; 139.03902 | Ginovyan et. al 2022; Goufo et al. 2020; Ammer et al. 2015 |
62 | 6.91 | 5-p-Coumaroylquinic acid | Phenolic acids and derivatives | C16 H18 O8 | 338.10058 | - | ++ | - | | 337.09329 | M-H | -1.21 | 173.04466; 93.03318; 119.04897; 163.03911; 111.04384; 137.02319; 174.04799; 67.01752; 71.01242; 155.03387 | HMDB |
63 | 6.91 | Unknown | | C20H36O10 | 436.23118 | - | +++ | + | | 435.22394 | M-H | -0.76 | 101.02303; 71.01241; 113.02307; 161.04477; 85.02793; 73.02808; 59.01243; 89.0229; 389.22086; 99.00731 | |
64 | 6.95 | Unknown | | C20 H34 O10 | 434.21557 | + | + | ++ | | 433.20825 | M-H | -0.85 | 225.14925; 71.01245; 153.09077; 89.02311; 101.02333; 113.02322; 59.01242; 226.1535; 161.04482; 73.02809 | |
65 | 7.12 | 3-O-p-Coumaroylquinic acid | Phenolic acids and derivatives | C16 H18 O8 | 338.10055 | ++ | ++ | - | | 337.09326 | M-H | -1.12 | 191.05542; 93.0332; 119.04901; 163.03917; 87.00732; 192.05896; 111.04375; 85.02817; 67.01756; 173.04483 | HMDB |
66 | 7.24 | Unknown | | C23H40O14 | 540.24208 | + | - | - | | 539.23480 | M-H | -0.50 | 221.06612; 89.02297; 179.05521; 101.02303; 161.04446; 119.03367; 71.01238; 113.02302; 59.01238; 131.03371 | |
67 | 7.26 | Furocoumarinic acid glucoside I | Phenolic acids and derivatives | C17 H18 O9 | 366.09525 | +++ | + | - | 199, 215, 271, 326 | 365.08798 | M-H | -0.45 | 159.0442; 160.04759; 59.01249; 203.03447; 130.04117; 149.0596; 71.01247; 89.0229; 113.023; 101.02296 | Takahashi et al. 2016; Ammar et al. 2015 |
68 | 7.31 | Myricetin-3-O-galactoside | Flavonoids and derivatives | C21 H20 O13 | 480.09062 | + | + | - | | 479.08334 | M-H | -0.47 | 299.01974; 271.02481; 316.02258; 300.02313; 317.02856; 61.98695; 161.02338; 443.15628; 163.03912; 272.0282 | Goufo et al. 2020; HMDB, |
69 | 7.39 | Isoschaftoside II | Flavonoids and derivatives | C26 H28 O14 | 564.1482 | + | - | - | 199, 215, 271, 326 | 563.14093 | M-H | -0.51 | 563.14099; 443.09875; 564.14465; 473.10913; 353.06638; 383.07758; 444.10168; 474.11285; 354.07028; 503.12088 | Li et al. 2021; Takahashi et al. 2017 |
70 | 7.41 | Caffeoylshikimic acid (Dattelic acid) | Phenolic acids and derivatives | C16 H16 O8 | 336.08478 | ++ | - | - | | 335.07736 | M-H | -0.77 | 135.04393; 179.03409; 161.02339; 93.03315; 136.04726; 137.02312; 180.03754; 111.04392; 133.02844; 162.0266 | Sukovich et al. 2020; HMDB |
71 | 7.46 | Unknown | | C13H22O9 | 322.12654 | - | - | + | | 321.11926 | M-H | -0.48 | 113.05952; 59.01245; 174.65604; 138.08075; 120.64783; 112.47572; 72.23543; 146.56049; 69.18941; 200.07286 | |
72 | 7.51 | Daphnetin (7,8-Dihydroxycoumarin) | Hydroxycoumarins | C9 H6 O4 | 178.02589 | + | - | - | | 177.01862 | M-H | 4.04 | 77.03822; 95.04885; 105.03339; 132.02049; 133.0285; 65.00191; 89.03826; 51.02262; 104.0256; 59.01253 | Ammer et al. 2015 |
73 | 7.54 | Unknown | | C13H10O8 | 294.03764 | - | +++ | - | 203, 287 | 293.03036 | M-H | -0.24 | 133.02837; 105.03329; 95.04887; 134.03157; 71.01247; 115.0025; 123.04382; 77.03827; 133.01247; 106.03671 | |
74 | 7.55 | Caffeoylmalic acid | Phenolic acids and derivatives | C13 H12 O8 | 296.05324 | +++ | - | + | | 295.04596 | M-H | -0.07 | 115.00241; 133.01309; 135.04401; 71.01244; 72.9917; 89.02306; 116.00574; 136.04739; 134.01666; 179.0341 | Takahashi et al. 2015; Ammar et al. 2020; HMDB |
75 | 7.56 | Unknown | | C21H32O12 | 476.18969 | - | + | +++ | | 475.18240 | M-H | -0.65 | 101.02309; 59.01246; 205.07124; 163.06029; 89.02299; 103.03873; 143.03395; 73.02806; 71.01239; 119.03369 | |
76 | 7.61 | Quercetin di-deoxyhexoside hexoside | Flavonoids and derivatives | C33 H40 O20 | 756.21165 | + | ++ | - | | 755.20428 | M-H | -0.46 | 755.20447; 756.20813; 300.02747; 301.03342; 178.99785; 300.06009; 756.35126; 299.01837; 757.21643; 551.1839 | Ammer et al. 2015 |
77 | 7.64 | Sschaftoside isomer | Flavonoids and derivatives | C26 H28 O14 | 564.14808 | +++ | - | - | | 1127.28821 | 2M-H | -0.30 | 563.14105; 564.14447; 565.14868; 443.09955; 1107.0957; 444.65234; 859.94794; 200.76527; 255.90392; 353.5701 | Li et al. 2021; Takahashi et al. 2017 |
78 | 7.65 | Quercetin 3-O-hexuronide-7-O-hexoside II | Flavonoids and derivatives | C27 H28 O18 | 640.12815 | - | - | ++ | | 639.12085 | M-H | -0.91 | 301.03555; 477.06769; 463.08878; 302.03897; 113.02312; 639.12079; 478.07037; 464.09113; 175.02406; 640.12207 | Šuković et al 2020, Zogona et al. 2023 |
79 | 7.66 | Daphnetin (7,8-Dihydroxycoumarin) | Hydroxycoumarins | C9 H6 O4 | 178.02583 | + | - | - | | 177.01855 | M-H | 4.38 | 77.03825; 95.04884; 105.03336; 132.02054; 133.02885; 65.00203; 89.03838; 51.02259; 104.02545; 93.03339 | Ammer et al. 2015 |
80 | 7.89 | Luteolin 8-C-glucoside (orientin) | Flavonoids and derivatives | C21 H20 O11 | 448.10107 | ++ | - | - | 328, 218, 192 | 447.09387 | M-H | -1.13 | 327.05127; 357.06189; 328.05457; 358.06512; 297.04041; 285.04053; 299.05573; 339.05115; 298.04703; 369.06137 | Ammer et al. 2015; HMDB |
81 | 7.92 | Unknown | | C20H32O10 | 432.19987 | + | + | ++ | | 431.19260 | M-H | -0.74 | 205.12297; 179.10695; 89.02296; 59.01241; 71.01243; 180.1102; 206.12581; 101.02309; 113.02308; 119.03383 | |
82 | 7.99 | 3-O-p-Coumaroylquinic acid | Phenolic acids and derivatives | C16 H18 O8 | 338.10073 | ++ | + | - | | 337.09344 | M-H | -1.66 | 191.05547; 192.05888; 93.03322; 85.02806; 119.04903; 87.00729; 163.03918; 173.04504; 127.03904; 111.04399 | HMDB |
83 | 8.20 | Quercetin hexoside | Flavonoids and derivatives | C21 H20 O12 | 464.09605 | - | + | - | | 463.08878 | M-H | -1.23 | 301.03503; 463.0885; 300.02756; 283.13403; 464.0918; 302.03885; 89.02299; 345.15558; 101.02304; 284.13763 | HMDB |
84 | 8.42 | Myricetin-3-O-glucuronide | Flavonoids and derivatives | C21 H18 O14 | 494.07021 | - | - | ++ | | 493.06302 | M-H | -1.11 | 317.03043; 318.03375; 178.9978; 151.00256; 299.02078; 137.02315; 316.02139; 180.00023; 113.02309; 192.00607 | Goufo et al. 2020; Liu et a. 2022 |
85 | 8.44 | N-Acetyl-L-phenylalanine | Amino acids, peptides, and analogues | C11H13NO3 | 207.08909 | + | - | - | 210 | 206.08182 | M-H | 2.19 | 58.02846; 147.04404; 72.00774; 91.05405; 164.0712; 148.04735; 70.02826; 183.60457; 118.5456; 109.5389 | HMDB |
86 | 8.47 | Gossypin | Flavonoids and derivatives | C21 H20 O13 | 480.09072 | - | ++ | ++ | | 479.08337 | M-H | -0.68 | 316.02255; 317.02768; 479.0831; 318.03506; 178.99773; 271.02423; 480.08646; 287.02014; 151.00299; 270.01569 | PubChem |
87 | 8.95 | 6-(beta-D-glucopyranosyloxy)-5-benzofuranpropanoic acid (Cnidioside A) | Carbohydrates and carbohydrate conjugates | C17H20O9 | 368.1109 | +++ | - | + | 207, 244, 286 | 367.10358 | M-H | -0.45 | 161.0598; 205.05005; 187.03923; 162.06314; 206.05345; 188.04222; 151.07549; 105.06962; 159.04456; 141.83508 | 5281621 |
88 | 8.95 | Phellodenol A I | Hydroxycoumarins | C11 H10 O4 | 206.05702 | + | - | - | | 205.04976 | M-H | 4.32 | 105.06971; 161.05983; 151.07539; 178.02623; 133.06473; 103.05392; 146.03633; 104.02547; 106.07294; 159.04407 | Ammer et al. 2015 |
89 | 9.09 | Apigenin C-hexoside C-deoxyhexoside II | Flavonoids and derivatives | C27 H30 O14 | 578.16395 | ++ | - | - | | 577.15668 | M-H | -0.67 | 293.04578; 413.0881; 577.15692; 59.0125; 414.0914; 578.15979; 294.04907; 323.05615; 341.06708; 457.11514 | Ammer et al. 2015 |
90 | 9.35 | Rutin (quercetin 3-O-rutinoside) | Flavonoids and derivatives | C27 H30 O16 | 610.1538 | +++ | +++ | +++ | 207, 256, 353 | 609.14655 | M-H | -0.67 | 609.14655; 300.02771; 301.03552; 178.99805; 343.04678; 151.00302; 299.02228; 597.16272; 255.06398; 591.13818 | Pubchem, Library, HMDB, Goufo et al. 2020 |
91 | 9.43 | Isovitexin | Flavonoids and derivatives | C21 H20 O10 | 432.10591 | ++ | - | - | | 431.09863 | M-H | -0.60 | 311.05643; 341.06677; 283.06107; 312.05966; 342.07004; 323.0563; 269.04562; 281.04587; 282.05203; 284.06519 | Li et al. 2021; HMDB |
92 | 9.66 | Quercetin 3-(6''-malonylneohesperidoside) | Flavonoids and derivatives | C30 H32 O19 | 696.15431 | - | ++ | - | 207, 265, 348 | 695.14703 | M-H | -0.75 | 651.15704; 300.02759; 652.16077; 301.03229; 609.14661; 178.99817; 610.14929; 489.10934; 487.08621; 302.03989 | PubChem |
93 | 9.67 | Furocoumarinic acid glucoside II (2Z)-3-[6-(b-D-Glucopyranosyloxy)-1-benzofuranyl]-2-propenoic acid (psoralicacid glucoside) | Phenolic acids and derivatives | C17 H18 O9 | 366.09529 | +++ | - | - | 215, 288 | 365.08792 | M-H | -0.56 | 159.04419; 203.03452; 160.04761; 130.04106; 149.05992; 204.03775; 103.05402; 150.06328; 376.26785; 187.48372 | Takahashi et al. 2016; Ammar et al. 2015 |
94 | 9.71 | Coumaroylmalic acid | Phenolic acids and derivatives | C13 H12 O7 | 280.05842 | ++ | + | - | | 279.05115 | M-H | -0.41 | 119.049; 71.01244; 163.03918; 120.05237; 115.00243; 133.01314; 164.04263; 93.03307; 79.99206; 72.01569 | Ammar et al. 2015; |
95 | 9.71 | Kaempferol-3-O-rutinoside I | Flavonoids and derivatives | C27 H30 O15 | 594.15896 | - | + | - | | 593.15167 | M-H | -0.82 | 284.03271; 593.15198; 285.03802; 594.15601; 429.08246; 178.99704; 286.04413; 447.09305; 430.08813; 283.0256 | Li et al. 2021; Šuković et al 2020; Goufo et al. 2020; |
96 | 9.86 | Sinapoylquinic acid isomer | Phenolic acids and derivatives | C18H22O10 | 398.12152 | +++ | - | - | 216, 248, 287, 311 | 397.11423 | M-H | 2.80 | 191.07066; 235.06094; 176.04701; 217.05014; 192.07393; 236.06387; 177.05046; 218.05328; 201.01846; 161.02339 | |
97 | 10.05 | Quercetin glucuronide II | Flavonoids and derivatives | C21 H18 O13 | 478.07491 | + | - | +++ | 197, 213, 256, 356 | 477.06766 | M-H | -0.35 | 301.03555; 302.03897; 151.00269; 178.99783; 113.02312; 71.01237; 283.02524; 85.02795; 273.04132; 303.04053 | Ginovuyan et. Al. 2022; Pubchem, Duckstein S. et al 2012 |
98 | 10.10 | Isoorientin | Flavonoids and derivatives | C21 H20 O11 | 448.10103 | + | - | - | | 447.09372 | M-H | -1.04 | 285.04034; 284.03265; 286.04391; 447.09323; 448.09735; 267.07507; 327.0517; 217.05118; 357.06226; 310.98907 | Li et al. 2020; Ammer et al. 2015, Pubchem; |
99 | 10.14 | Isoquercitrin I | Flavonoids and derivatives | C21 H20 O12 | 464.09589 | +++ | +++ | ++ | 205, 255, 354 | 463.08868 | M-H | -0.88 | 300.02771; 301.03415; 302.03894; 271.02478; 463.08914; 151.00249; 178.99756; 255.02997; 464.0918; 272.0304 | Ginovyan et al. 2022, Moldovan et al. 2020; Pubchem, HMDB |
100 | 10.23 | N-acetyl-DL-tryptophan | Amino acids, peptides, and analogues | C13 H14 N2 O3 | 246.1004 | + | - | - | | 245.09312 | M-H | 0.17 | 74.02332; 116.04931; 58.02846; 98.02338; 142.06541; 72.00777; 130.06516; 117.05257; 70.02837; 203.08229 | Software, Pubchem |
101 | 10.35 | Sinapic acid malate | Phenolic acids and derivatives | C15 H16 O9 | 340.07963 | ++ | - | - | | 339.07236 | M-H | -0.57 | 164.04698; 149.02338; 71.01245; 223.06105; 147.04425; 165.05034; 208.03748; 115.00231; 150.02667; 133.01311 | Ammar et al. 2015, |
102 | 10.38 | Ferulic acid malate | Phenolic acids and derivatives | C14 H14 O8 | 310.06932 | ++ | - | - | | 309.06204 | M-H | -1.45 | 134.03618; 71.01244; 135.03952; 117.03324; 193.04996; 115.00243; 178.02605; 133.01309; 149.05977; 137.02328 | Ammar et al. 2015 |
103 | 10.62 | Marmesin acetyl glucoside | Furanocoumarins | C22 H26 O10 | 450.15303 | - | ++ | - | | 449.14575 | M-H | -0.96 | ; ; ; ; ; ; ; ; ; | Ginovyan 2022 |
104 | 10.69 | Kaempferol-3-O-rutinoside II | Flavonoids and derivatives | C27 H30 O15 | 594.15901 | +++ | +++ | +++ | 206, 265, 341 | 593.15167 | M-H | -0.90 | 285.04037; 593.15192; 284.03265; 594.1554; 286.04395; 327.05127; 151.0024; 257.0452; 178.99739; 481.38022 | Li et al. 2021; Šuković et al 2020; Goufo et al. 2020; |
105 | 10.81 | Reynoutrin (quercetin-3-o-xyloside) | Flavonoids and derivatives | C20 H18 O11 | 434.08508 | + | + | + | | 433.07770 | M-H | -0.38 | 300.02768; 61.98696; 301.03387; 271.02505; 302.03894; 151.00267; 255.02908; 178.9978; 272.03064; 433.07693 | Pubchem; Ginovyan et al. 2022 |
106 | 10.92 | Narcissin | Flavonoids and derivatives | C28 H32 O16 | 624.16966 | + | + | ++ | | 623.16241 | M-H | -0.99 | 315.05118; 623.16193; 624.16522; 316.05441; 314.04337; 357.06192; 300.02628; 624.26849; 299.01917; 313.03812 | Goufo et al. 2020; Pubchem; HMDB |
107 | 10.95 | Quercetin 3-(6''-malonyl-glucoside) | Flavonoids and derivatives | C24 H22 O15 | 550.09635 | +++ | +++ | + | 205, 256, 354 | 549.08911 | M-H | -0.86 | 300.02768; 301.03433; 505.09897; 302.0386; 506.10306; 463.08685; 178.99779; 151.00232; 464.09103; 271.02499 | HMDB, Ginovyan 2022 |
108 | 11.19 | Unknown | | C18H30O8 | 374.19436 | - | +++ | - | | 373.18704 | M-H | -0.77 | 59.01248; 211.13344; 89.02299; 71.01247; 101.02306; 193.123; 113.02328; 85.02793; 119.03372; 212.13646 | |
109 | 11.48 | Astragalin | Flavonoids and derivatives | C21 H20 O11 | 448.10087 | + | +++ | ++ | 197, 265, 347 | 447.09360 | M-H | -0.68 | 284.03281; 285.03848; 255.02975; 447.09363; 227.03436; 256.0365; 286.04431; 448.09772; 151.00278; 327.05014 | Pubchem, HMDB, Dos Santos Szewczyk K et al 2022 |
110 | 11.58 | Bergaptol I | Furanocoumarins | C11 H6 O4 | 202.02612 | ++ | - | - | | 201.01884 | M-H | 2.43 | 117.03332; 145.02847; 201.01889; 173.02356; 118.03664; 163.039; 119.04901; 101.03825; 65.00191; 89.0383 | Zeng et al. 2022; Liu, G.Q. el a. 2010 |
111 | 11.61 | Luteolin7-O-glucuronide | Flavonoids and derivatives | C21 H18 O12 | 462.08029 | - | - | +++ | 197, 265, 348 | 461.07294 | M-H | -1.00 | 285.04056; 286.04395; 113.02316; 85.02808; 59.01247; 257.04578; 229.05013; 71.0124; 99.00729; 95.01244 | HMDB |
112 | 11.69 | Isorhamnetin-3-O-glucoside | Flavonoids and derivatives | C22 H22 O12 | 478.11127 | + | + | ++ | | 477.10403 | M-H | -0.29 | 314.04349; 301.03555; 315.04843; 477.10428; 478.10669; 302.0394; 271.02527; 285.0401; 151.00247; 286.04742 | Pubchem; Goufo et al. 2020; HMDB0302682 |
113 | 11.75 | Resveratrol hexoside | Stilbenes | C20 H22 O8 | 390.13197 | - | - | + | | 389.12469 | M-H | -1.28 | 227.07104; 228.07439; 226.0719; 185.05994; 99.00742; 141.01857; 166.05035; 183.08032; 127.00261; 143.0493 | Sukovich et al 2020 |
114 | 11.82 | Naringenin-7-O-glucoside isomer | Flavonoids and derivatives | C21 H22 O10 | 434.12166 | - | ++ | - | | 433.11438 | M-H | -0.83 | 271.06137; 151.00262; 272.06476; 119.04897; 177.01852; 93.03313; 145.02844; 169.01331; 152.00598; 61.98705 | Goufo et al. 2020 |
115 | 11.84 | Apigenin 7-O-glucoside | Flavonoids and derivatives | C21 H20 O10 | 432.10606 | + | - | - | | 431.09879 | M-H | -0.95 | 268.03781; 269.04453; 431.09842; 432.10245; 311.05627; 270.04904; 341.06699; 152.9948; 283.06061; 312.06015 | Pubchem |
116 | 11.96 | Quercetin 3-O-hexuronide methyl ether | Flavonoids and derivatives | C22 H20 O13 | 492.09105 | - | - | + | | 491.08377 | M-H | -1.33 | 315.05136; 300.02759; 316.05453; 113.02309; 85.02818; 301.0311; 71.01244; 59.0125; 99.00748; 95.0123 | Sukovich et al. 2020 |
117 | 12.46 | Kaempferol-3-O-xyloside | Flavonoids and derivatives | C20 H18 O10 | 418.09046 | - | + | - | | 417.08319 | M-H | -1.10 | 284.03271; 285.03781; 255.02979; 256.03598; 227.03456; 417.08328; 137.02321; 281.06601; 59.01248; 135.04419 | Goufo et al. 2020 |
118 | 12.60 | Kaempferol-O-acetylhexoside | Flavonoids and derivatives | C23 H22 O12 | 490.11128 | + | +++ | - | | 489.10400 | M-H | -0.31 | 284.03271; 285.03986; 286.04349; 255.02994; 489.10696; 257.0452; 256.03632; 490.10843; 227.03433; 229.04962 | Calani et al. 2022, Brahmi-Chendouh N. et. al. 2019 IH |
119 | 12.60 | Luteolin O-malonyl hexoside | Flavonoids and derivatives | C24 H22 O14 | 534.10116 | + | +++ | - | 197, 265, 348 | 533.09399 | M-H | -0.37 | 285.04007; 284.03278; 286.04385; 489.10422; 490.10849; 257.0455; 255.03085; 327.0513; 151.00197; 83.60106 | Sowtware; HMDB |
120 | 13.61 | Nuciferoside | Terpenes | C22H38O11 | 478.24163 | - | +++ | - | | 477.23419 | M-H | -0.45 | 101.02307; 71.01244; 89.02299; 59.01247; 113.02313; 161.04451; 119.03371; 221.06619; 85.02805; 73.02808 | |
121 | 13.18 | 1,4-Dihydroxy-2-naphthoic acid | Naphthalenecarboxylic acids and derivatives | C11 H8 O4 | 204.0417 | +++ | - | - | 222, 284 | 203.03442 | M-H | 2.74 | 130.0412; 103.05408; 159.04417; 102.0461; 149.05963; 131.04504; 160.04765; 104.05739; 65.00187; 150.06322 | Software; PubChem |
122 | 14.39 | Phellodenol A II | Hydroxycoumarins | C11 H10 O4 | 206.05733 | +++ | - | + | 208, 244, 252, 290 | 205.05005 | M-H | 2.81 | 105.06965; 161.05977; 151.07538; 146.03627; 178.02637; 133.06468; 103.05401; 106.07303; 159.04391; 104.02529 | Ammer et al. 2015 |
123 | 14.43 | Unknown | | C22H38O12 | 494.23656 | - | ++ | + | | 493.22922 | M-H | -0.47 | 89.02299; 149.04445; 101.02303; 59.01246; 71.01241; 131.03371; 161.02336; 191.0553; 119.03381; 113.02309 | |
124 | 14.78 | Unknown | | C25H34O10 | 494.21589 | - | ++ | - | | 493.20868 | M-H | -1.40 | 161.02338; 493.20813; 89.02299; 494.21143; 162.02669; 101.023; 59.01246; 149.04439; 179.03397; 71.01237 | |
125 | 15.46 | Murrayacarpin B/di-hydrated form ofbergapten | Hydroxycoumarins | C12 H12 O5 | 236.0683 | +++ | - | - | | 235.06102 | M-H | 0.74 | 161.02345; 176.04701; 162.02693; 201.01862; 177.0502; 174.0311; 191.07089; 151.03896; 133.02844; 173.02367 | Belguith-Hadriche et al.2017; Ammer et al. 2015 |
126 | 15.48 | Unknown | | C24H40O12 | 520.25218 | - | ++ | - | | 519.24475 | M-H | -0.38 | 101.02303; 71.01241; 59.01245; 89.02299; 113.02309; 221.06607; 161.04448; 119.03368; 73.02805; 85.02811 | |
127 | 16.17 | Bergaptol II/ Xanthotoxol | Furanocoumarins | C11 H6 O4 | 202.02607 | ++ | - | - | | 201.01877 | M-H | 2.67 | 117.03331; 145.02846; 201.01889; 163.03917; 173.02338; 118.03671; 119.04895; 101.03828; 147.04398; 146.03146 | Zeng et al. 2022; Liu, G.Q. el a. 2010 |
128 | 16.30 | Luteolin | Flavonoids and derivatives | C15 H10 O6 | 286.04797 | ++ | + | - | | 285.04071 | M-H | -0.80 | 133.02832; 285.04059; 151.00262; 107.01253; 175.03918; 149.02336; 199.03957; 286.04425; 134.03171; 65.00185 | Ammar et al. 2015; HMDB; Sideritis scardica base, |
129 | 16.34 | Quercetin | Flavonoids and derivatives | C15 H10 O7 | 302.0429 | + | ++ | ++ | | 301.03555 | M-H | -0.81 | 151.00261; 107.01254; 121.02821; 65.00188; 83.01245; 178.99779; 169.01323; 63.02259; 152.00581; 149.02336 | HMDB; Goufo et al. 2020; Aouey B. et al. 2016; Sukovich et al. 2020 |
130 | 17.60 | Corchorifatty acid F | Linoleic acids and derivatives | C18 H32 O5 | 328.22523 | +++ | ++ | ++ | | 327.21796 | M-H | -0.78 | 211.13354; 171.10181; 229.14401; 183.13814; 97.06449; 85.02815; 221.11784; 212.13742; 127.11209; 57.03329 | HMDB, Software |
131 | 18.63 | Naringenin | Flavonoids and derivatives | C15 H12 O5 | 272.06876 | ++ | + | + | | 271.06152 | M-H | -1.05 | 119.049; 107.01256; 151.00267; 65.00191; 83.01247; 63.02265; 93.03322; 120.05231; 187.03951; 177.01866 | Ammar et al. 2015; Goufo et al. 2020, HMDB |
132 | 18.96 | 9,10,13-Trihydroxy-11-octadecenoic acid | Fatty acids and conjugates | C18 H34 O5 | 330.24088 | ++ | ++ | ++ | | 329.23355 | M-H | -0.77 | 211.13347; 229.14426; 171.10181; 183.13823; 99.08018; 212.13673; 127.11166; 139.11189; 193.12268; 230.14745 | Pera et. al. 2021 |
133 | 19.28 | Traumatic acid | Fatty acids and conjugates | C12H20O4 | 228.13588 | ++ | + | ++ | 214, 239, 291, 328 | 227.12860 | M-H | 1.23 | 183.13811; 113.61839; 91.66269; 70.19164; 53.64503; 94.5365; 178.35382; 108.65936; 59.20549; 55.65699 | Software; HMDB |
134 | 19.41 | Carnosic acid derivative | Terpenes | C21H32O7 | 396.21483 | - | ++ | - | | 395.20755 | M-H | -0.06 | 331.19165; 287.20169; 332.19495; 259.20682; 110.03603; 303.19672; 288.20526; 243.17519; 97.02814; 269.19089 | |
135 | 19.55 | Hepoxilin A3 | Eicosanoids | C20 H32 O4 | 336.23014 | - | ++ | - | | 335.22284 | M-H | -0.24 | 335.22284; 273.22263; 336.22687; 67.05392; 274.22571; 234.16202; 291.19644; 266.15234; 54.5907; 107.22956 | Software; HMDB |
136 | 19.87 | Hydroxycarnosic acid | Terpenes | C20 H28 O5 | 348.19378 | - | +++ | - | | 347.18646 | M-H | -0.30 | 303.19656; 243.17529; 69.03315; 233.15446; 259.20651; 304.19879; 83.04893; 244.17877; 287.1662; 85.06448 | HMDB |
137 | 19.96 | Prenylhydroxygenistein | Flavonoids and derivatives | C20 H18 O6 | 354.11053 | ++ | - | - | | 353.10324 | M-H | -0.54 | 353.1033; 219.06592; 151.07542; 175.03932; 133.06468; 201.01901; 354.10687; 199.03961; 285.11319; 298.0481 | Ammar et al. 2015, Belguith-Hadriche et al. 2023 |
138 | 19.97 | Porrigenic acid | Fatty Acids and conjugates | C18H30O4 | 310.2147 | ++ | ++ | ++ | | 309.20740 | M-H | -0.93 | 171.10187; 291.19724; 137.09604; 59.01248; 69.03307; 125.096; 163.11153; 119.08533; 57.03313; 185.11765 | PubChem; Wang et al. 2019 |
140 | 19.99 | Biochanin A | Flavonoids and derivatives | C16 H12 O5 | 284.06857 | + | ++ | - | | 283.06128 | M-H | -0.33 | 268.03772; 269.04111; 135.04395; 240.04214; 161.02339; 117.03318; 239.03461; 133.02823; 179.03418; 283.06122 | Ammer et al. 2015; HMDB |
141 | 20.19 | Carnosic acid | Terpenes | C20H28O4 | 332.19887 | - | ++ | - | | 331.19159 | M-H | -0.33 | 331.19168; 287.20197; 110.03613; 332.19455; 285.18597; 259.20731; 97.02821; 288.20459; 269.19009; 69.03304 | HMDB |
142 | 20.40 | 9-hydroxy-10,12,15-octadecatrienoic acid | Linoleic acids and derivatives | C18H30O3 | 294.21979 | ++ | ++ | ++ | | 293.21246 | M-H | -1.00 | 171.1017; 195.13866; 121.10121; 59.01247; 105.14148; 161.46075; 73.03987; 115.08765; 102.8913; 102.76769 | HMDB; |
143 | 20.58 | 3-O-LINOLENOYL-ALPHA-D-GLUCOPYRANOSIDE | - | C25H42O9 + FA\C24H40O7 | 486.28343 | + | + | +++ | | 485.27615 | M-H | -1.12 | 485.3277; 277.21732; 486.33124; 256.2363; 467.31702; 255.23296; 278.22076; 468.32031; 319.22791; 71.01243 | |
144 | 20.96 | Rosmaridiphenol isomer | Terpenes | C20H28O3 | 316.20394 | - | +++ | - | | 315.19662 | M-H | -0.30 | 315.19669; 316.19983; 201.18394; 112.08009; 83.19156; 58.47445; 51.7416; 54.01874; ; | |