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. 2023 May 24;10:1192088. doi: 10.3389/fmolb.2023.1192088

TABLE 2.

Significantly differential metabolites found the altitudinal variation.

Compound name Molecular formula Molecular weight (g/mol) RT (min) Mass error (ppm) Adduct ID level a CV for QC (%) Low vs. high altitude samples
b FC c VIP d p-value with FDR
Flavonoids
Luteolin 6-C-glucoside 8-C-arabinoside C27H30O16 610.1534 5.17 1 [M-H] 2 0.64 0.67 3.26 2.41E-02
Quercetin 3,7-dirhamnoside C27H30O15 594.1585 5.39 1 [M-H] 2 1.73 0.65 3.71 2.81E-04
Kaempferol-3-O-rutinoside C27H30O15 594.1585 6.09 4 [M-H] 4 0.86 0.77 2.34 1.70E-02
Vitexin 6''-(3-hydroxy-3-methylglutarate) C27H28O14 576.1479 6.86 1 [M-H-H2O] 3 3.42 0.45 3.03 6.10E-05
Maysin C27H28O14 576.1479 5.86 1 [M-H] 2 3.53 0.53 3.58 1.47E-04
Cassiaoccidentalin B C27H28O14 576.1479 6.72 2 [M-H] 2 1.76 0.58 2.70 2.91E-04
Nicotiflorin C27H30O15 594.1585 5.96 0 [M-H] 2 2.95 0.68 1.88 8.91E-03
Scutellarein 4′-methyl ether 7-glucuronide C22H20O12 476.0955 6.44 1 [M-H] 2 1.46 0.44 2.68 3.25E-06
Denticulaflavonol C35H42O6 558.2981 12.92 9 [M+Cl] 2 0.94 0.26 2.03 7.02E-12
Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside] C27H28O14 576.1479 8.29 5 [M-H-H2O] 4 1.00 0.61 2.21 1.23E-03
Quercetin 3-(2″,3″,4″-triacetylgalactoside) C27H26O15 590.1272 6.90 1 [M-H-H2O] 3 0.74 0.35 2.33 5.17E-07
Hosloppin C22H16O7 392.0896 8.82 7 [M+HCOO-H] 2 0.62 0.68 1.54 1.25E-03
Vitexin 2″-O-rhamnoside* C27H30O14 578.1636 5.96 3 [M-H] 2 0.58 0.67 1.87 1.41E-03
Allivicin C27H30O16 610.1534 5.81 1 [M-H] 2 1.38 0.75 2.35 2.99E-02
Paniculatin C27H30O15 594.1585 6.86 0 [M-H-H2O] 4 2.88 0.50 2.42 1.24E-03
6″-O-(3-Hydroxy-3-methylglutaroyl)astragalin C27H28O15 592.1428 6.21 1 [M-H] 2 1.60 0.58 1.31 3.73E-03
Baicalin C21H18O11 446.0849 6.18 3 [M-H] 4 2.31 0.47 1.59 2.05E-03
4′-O-Methylneobavaisoflavone 7-O-(2″-p-coumaroylglucoside) C36H36O11 644.2258 6.14 8 [M-H] 3 0.63 2.14 1.37 8.96E-03
Apigenin 7-[rhamnosyl-(1->2)-galacturonide] C27H28O15 592.1428 6.21 2 [M-H] 4 2.60 0.66 1.09 2.01E-03
Isorhamnetin 3-galactoside-7-rhamnoside C28H32O16 624.1690 5.52 2 [M-H] 2 0.71 0.67 1.47 8.10E-03
Violanthin C27H30O14 578.1636 6.51 4 [M-H] 4 1.05 0.56 1.27 2.10E-05
Eruberin B C30H40O15 640.2367 6.23 2 [M-H] 3 1.81 5.15 1.07 9.72E-04
Kaempferol 7-sophoroside C27H30O16 610.1534 5.17 6 [M-H] 2 0.26 0.74 2.44 4.45E-02
Vicenin 2* C27H30O15 594.1585 5.96 1 [M-H] 2 3.76 0.74 1.74 2.13E-02
Thonningianin B C35H30O17 722.1483 9.07 3 [M+HCOO-H] 2 0.86 0.58 1.49 1.25E-04
Bracteoside C22H20O12 476.0955 6.01 2 [M-H] 4 5.58 0.48 1.07 4.91E-05
Orientin 2″-rhamnoside C27H30O15 594.1585 6.09 1 [M-H] 2 0.77 0.74 2.47 6.33E-03
7,8,3′,4′-Tetrahydroxyflavanone 7-(2,4,6-triacetylglucoside) C27H28O14 576.1479 6.72 1 [M-H] 2 1.66 0.57 2.72 2.80E-04
Epigallocatechin 3-gallate C22H18O11 458.0849 7.93 2 [M-H] 2 2.83 0.45 1.15 3.29E-06
Glychalcone A C22H22O5 366.1467 1.34 4 [M-H] 4 1.85 0.48 1.29 6.72E-08
Quercetin 3-(3″,6″-diacetylgalactoside) C25H24O14 548.1166 6.94 6 [M-H-H2O] 3 1.39 0.52 1.06 9.13E-05
2″,4″-Diacetylafzelin C25H24O12 516.1268 6.79 1 [M-H] 3 0.39 0.73 2.54 3.65E-03
Epigallocatechin 3-O-caffeate C24H20O10 468.1057 8.30 5 [M+HCOO-H] 3 1.06 0.48 1.16 1.05E-06
Cyanidin 3-rutinoside C27H31O15 595.1663 6.72 8 [M-H-H2O] 4 1.72 0.73 1.29 1.24E-02
5,7,3′,4′-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside C26H30O15 582.1585 5.17 2 [M+HCOO-H] 4 0.24 0.63 2.60 2.76E-03
Isoorientin 2″-O-rhamnoside C27H30O15 594.1585 5.86 2 [M-H] 4 1.15 0.60 2.82 1.20E-03
Neosaponarin C27H30O15 594.1585 6.72 2 [M-H] 4 0.99 0.64 2.92 1.85E-03
Chamaemeloside C27H28O14 576.1479 6.08 1 [M-H] 2 1.39 0.59 1.68 3.16E-05
5′,5‴,8,8″-Tetrahydroxy-3′,3‴,4′,4‴,7′,7″-hexamethoxy-5,5″-biflavan C36H38O12 662.2363 5.90 8 [M-H-H2O] 3 0.33 0.61 1.45 1.39E-05
Kaempferol 7-neohesperidoside C27H30O15 594.1585 6.09 1 [M-H] 2 0.85 0.72 2.56 4.44E-03
Saponarin* C27H30O15 594.1585 5.40 2 [M-H] 2 1.32 0.69 2.78 7.22E-04
Astragalin 7-rhamnoside C27H30O15 594.1585 6.54 1 [M-H-H2O] 3 1.66 0.51 1.61 5.64E-05
Apigenin 7-glucuronide-4′-rhamnoside C27H28O15 592.1428 6.54 1 [M-H-H2O] 3 1.95 0.50 1.64 5.20E-05
Fatty acids
TriHODE C18H32O5 328.2250 8.07 1 [M-H] 4 0.36 0.65 3.90 2.34E-08
Sativic acid C18H36O6 348.2512 8.45 1 [M-H-H2O] 4 0.26 0.61 3.96 4.91E-13
Coriolic acid C18H32O3 296.2351 11.70 1 [M-H] 2 0.75 0.35 2.40 7.02E-12
HoTrE C18H30O3 294.2195 11.20 1 [M-H] 2 0.76 0.33 2.44 1.84E-12
Dodecanedioic acid C12H22O4 230.1518 6.43 0 [M-H] 2 0.45 0.67 1.88 1.95E-04
TriHOME C18H34O5 330.2406 8.88 2 [M-H] 4 1.37 0.48 1.30 3.66E-07
Lauric acid C12H22O3 214.1569 8.39 1 [M-H] 2 0.64 0.43 1.14 2.13E-07
Undecylenic acid C11H20O2 184.1463 6.70 1 [M+HCOO-H] 4 0.61 0.68 1.26 1.89E-03
HpODE C18H32O4 312.2301 10.50 1 [M-H]- 4 1.25 0.46 1.02 1.74E-07
HpOTrE C18H30O4 310.2144 10.09 1 [M-H] 4 1.74 0.41 1.03 2.56E-07
Undecenoic acid C11H20O2 184.1463 8.07 1 [M+HCOO-H] 4 0.87 0.65 1.23 3.88E-07
Cascarillic acid C11H20O2 184.1463 8.45 1 [M+HCOO-H] 4 0.88 0.53 1.43 5.49E-12
Sorbic acid C6H8O2 112.0524 3.33 1 [M-H-H2O] 3 1.11 0.61 1.24 9.88E-07
Malyngic acid C18H32O5 328.2250 9.08 2 [M-H] 4 9.26 0.60 1.36 9.87E-07
Fulgidic acid C18H32O5 328.2250 8.55 1 [M-H] 4 1.53 0.56 1.01 1.06E-05
Hydroxyjasmonic acid C12H18O4 226.1205 7.50 1 [M-H] 2 0.83 0.61 1.04 3.25E-06
Norlinolenic acid C17H28O2 264.2089 9.08 2 [M+HCOO-H] 4 0.89 0.41 1.72 7.02E-12
Cinnamic acid derivatives
O-Caffeoylquinic acid C25H24O12 516.1268 6.79 5 [M-H] 2 0.26 0.77 2.16 5.80E-03
p-Coumaroylquinic acid C16H18O8 338.1002 4.97 2 [M-H] 4 1.22 4.38 1.15 2.61E-06
O-Feruloyl-beta-D-glucose C16H20O9 356.1107 4.24 1 [M-H-H2O] 4 1.39 2.39 1.14 2.12E-03
Dihydrocaffeic acid 3-O-glucuronide C15H18O10 358.0900 5.12 7 [M+HCOO-H] 2 0.60 0.73 1.37 1.12E-02
O-Feruloylgalactarate C16H18O11 386.0849 5.83 7 [M+HCOO-H] 2 0.45 0.62 2.09 1.80E-06
Caffeic acid 3-glucoside C15H18O9 342.0951 7.31 8 [M+HCOO-H] 4 1.05 0.66 1.49 3.44E-03
Dihydroferulic acid 4-O-glucuronide C16H20O10 372.1056 5.30 1 [M-H] 4 0.83 2.96 1.51 3.60E-07
1-Caffeoyl-4-deoxyquinic acid C16H18O8 338.1002 5.28 1 [M-H] 4 9.71 2.79 1.04 1.32E-02
Quinic acid C7H12O6 192.0634 4.73 2 [M-H] 2 0.91 5.05 1.42 3.14E-03
1-O-Sinapoylglucose C17H22O10 386.1213 5.48 1 [M-H] 4 0.88 6.16 1.24 8.80E-09
Unknowns
Unknown 1 (396.036@4.25) 4.25 5 1.89 0.32 2.27 1.54E-07
Unknown 2 (586.0623@8.9) 8.90 5 1.77 0.67 1.49 4.69E-04
Unknown 3 (572.0832@8.44) 8.44 5 0.45 0.79 1.02 1.65E-02
Unknown 4 (255.989@8.9) 8.90 5 1.36 0.66 1.11 8.14E-05
Unknown 5 C27H36O12 6.14 4 0.88 2.10 1.36 1.02E-02
Unknown 6 C27H36O12 5.90 4 0.39 0.61 1.80 2.56E-05
Peptides
Tripeptide 1 C19H25N3O7 407.1692 4.65 6 [M-H] 3 1.16 9.13 1.62 2.22E-09
Tripeptide 2 C19H25N3O7 407.1692 4.55 7 [M-H] 3 1.46 10.31 1.61 1.56E-10
Tripeptide 3 C15H20N4O6 352.1383 4.81 5 [M-H] 4 1.09 4.36 1.89 1.84E-12
Glycosylated lignans
Prupaside C27H36O12 552.2207 5.90 1 [M+HCOO-H] 3 0.40 0.61 1.88 2.37E-05
Citrusin B C27H36O13 568.2156 6.27 2 [M+HCOO-H] 4 1.00 0.58 1.02 6.10E-05
Alkaloids
2′-Norberbamunine C35H38N2O6 582.2730 8.51 5 [M+HCOO-H] 4 1.30 0.39 1.07 4.43E-12
Vomilenine C21H22N2O3 350.1630 4.88 8 [M+Cl] 4 0.50 1.36 1.44 1.04E-02
Carboxylic acids
3,4,5-trihydroxy-6-(2-hydroxy-6-methoxyphenoxy)oxane-2-carboxylic acid C13H16O9 316.0794 2.06 2 [M-H] 4 0.88 2.14 1.54 5.09E-04
Phenols
Phenol glucuronide C12H14O7 270.0740 2.06 0 [M+HCOO-H] 4 0.90 2.14 1.54 5.10E-04
Carbohydrates
Ribulose C5H10O5 150.0528 0.60 0 [M-H] 4 0.76 0.75 1.14 1.21E-03
Steroids
Physalin L C28H32O10 528.1995 1.54 3 [M-H] 2 1.11 0.40 1.08 1.07E-07
Glycosylated stilbenes
Piceatannol 4′-galloylglucoside C27H26O13 558.1373 7.69 2 [M-H] 3 2.60 0.36 1.23 2.24E-05
Prenolipids
Auxin b C18H30O4 310.2144 9.08 1 [M-H] 4 1.13 0.41 1.81 7.07E-12
a

CV, coefficient of variation in the metabolites in the QC samples.

b

FC, fold change in the comparison (average in low altitude/average in high altitude).

c

VIP, variable importance in projection.

d

p-value corresponding to the p values calculated by the Benjamini–Hochberg false discovery rate post hoc correction (FDR <0.05); *Metabolites annotated with GNPS. RT: retention time; Confidence levels in annotation were as following: Level 1: Confirmed structure, Level 2: Probable structure, Level 3: Tentative candidate(s), Level 4: Unequivocal molecular formula, Level 5: Exact mass (Schymanski et al., 2014).

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