. 2021 Mar 10;10(3):583. doi: 10.3390/foods10030583

Table 3.

TOF-MS and MS² data of compounds tentatively identified in Cf-W extract (RDB = Ring and Double Bond; FA = Formate Anion; GPE = glycerophosphoethanolamine; GPC = glycerophosphocholine). Base peaks in MS/MS spectra are reported in bold.

Peak n.	RT (min)	Tentative Identification	Formula	(M-H)⁻ calc. (m/z)	(M-H)⁻ Found (m/z)	RDB	Error (ppm)	MS/MS Fragment Ions (m/z)
Glycerophoshpolipids
1	0.603	GPE(18:2/16:0)	C₃₉H₇₄NO₈P	714.5079	714.5077	4	−0.3	714.5079; 452.2753; 434.2707; 279.2330; 255.2330, 196.0363; 140.0125
2	0.604	GPE(18:2/18:2)	C₄₁H₇₄NO₈P	738.5079	738.5062	6	−2.3	738.5079; 476.2783; 458.2659; 279.2330; 196.0363; 140.0113
3	0.608	GPE(18:2/18:2-diOH)	C₄₁H₇₄NO₁₀P	770.4978	770.4961	6	−2.2	770.4978; 752.4895; 293.2122; 281.2500; 279.2330; 196.0401; 140.0133
4	0.609	GPC(18:2/16:0)	C₄₃H₈₂NO₁₀P	802.5604 (M + FA)⁻	802.5585	4	−2.3	802.5604; 742.5443; 480.3130; 293.2130; 279.2330; 255.2341; 168.0451
5	0.611	GPC(18:2/18:2)	C₄₅H₈₂NO₁₀P	826.5604 (M + FA)⁻	826.5579	6	−3.0	826.5604; 766.5409; 504.3070; 486.2995; 279.2330; 168.0436
Carbohydrates
6	2.237	Dihexose (e.g., sucrose)	C₁₂H₂₂O₁₁	341.1089	341.1076	2	−3.9	341.1089; 179.0557; 161.0456; 149.0455; 143.0352; 131.0347; 119.0352; 113.0245; 101.0247; 89.0248
7	2.630	Galactopinitol (or methylgalactinol) 1	C₁₃H₂₄O₁₁	355.1246	355.1229	2	−4.8	355.1244; 193.0708; 179.0566; 175.0608; 161.0448; 149.0445; 143.0337; 131.0342; 125.0240; 119.0347; 113.0242; 101.0242; 89.0245
8	2.781	Galactopinitol (or methylgalactinol) 2	C₁₃H₂₄O₁₁	355.1246	355.1252	2	1.7	355.1250; 193.0719; 161.0458; 157.0509; 141.0197; 125.0255; 119.0355; 113.0254; 101.0253; 99.0099; 89.0250
9	3.549	Dihexosylglycerol	C₁₅H₂₈O₁₃	415.1457	415.1441	2	−3.9	415.1457; 305.0889; 287.0756; 263.0768; 253.0934; 235.0826; 221.0663; 185.0456; 179.0561; 161.0457; 149.0468; 143.0350; 131.0349; 125.0244; 119.0350; 113.0246; 101.0245; 89.0247
10	3.740	Trihexose (e.g., raffinose)	C₁₈H₃₂O₁₆	503.1618	503.1614	3	−0.7	503.1627; 341.1077; 323.0983; 281.0877; 251.0769; 221.0669; 179.0563; 161.0453; 149.0452; 143.0350; 131.0347; 119.0351; 113.0245; 101.0244; 89.0248
11	3.991	Galactinol	C₁₂H₂₂O₁₁	341.1089	341.1073	2	−0.1	341.1087; 179.0566; 161.0455; 149.0450; 143.0357; 131.0349; 125.0242; 119.0347; 113.0243; 107.0335; 101.0243; 89.0243
12	4.122	Ciceritol	C₁₉H₃₄O₁₆	517.1774	517.1773	3	−0.2	517.1774; 337.1128; 281.0869; 263.0760; 221.0661; 193.0713; 179.0561; 161.0454; 149.0455; 143.0349; 131.0349; 125.0241; 119.0350; 113.0245; 101.0246; 89.0249
13	4.967	Tetrasaccharide (e.g., stachyose)	C₂₄H₄₂O₂₁	665.2150	665.2146	4	0.6	665.2152; 503.1611; 485.1504; 443.1403; 425.1305; 383.1194; 341.1086; 281.0872; 251.0763; 221.0665; 203.0562; 179.0562; 161.0441; 143.0344; 119.0348; 113.0249; 101.0247; 89.0248.
14	5.141	Fagopyritol B2	C₁₈H₃₂O₁₆	503.1618	503.1609	3	−1.7	503.1613; 341.1095; 323.0972; 281.0898; 263.0760; 221.0651; 179.0560; 161.0455; 149.0441; 143.0352; 131.0351; 125.0246; 119.0349; 113.0245; 101.0245; 89.0247.
15	5.254	Galactosyl-ciceritol	C₂₅H₄₄O₂₁	679.2302	679.2298	4	−0.6	679.2309; 661.2172; 499.1667; 443.1388; 383.1191; 341.1076; 281.0866; 251.0764; 221.0668; 179.0565; 161.0456; 143.0353; 131.0354; 125.0249; 119.0351; 113.0248; 101.0249; 89.0251.
Hydroxybenzoic acids and isoflavones
16	0.508	O-Methylgenistein 1	C16H12O5	283.0612	283.0608	11	−1.4	283.0612; 268.0385; 267.0312; 239.0323; 211.0374; 195.0423; 167.0466; 132.0168
17	0.533	O-Methyldaidzein	C16H12O4	267.0663	267.0664	11	0.4	267.0663; 252.0419; 251.0334; 224.0452; 223.0379; 195.0418; 167.0460; 145.0040; 132.0170; 91.0132
18	0.534	O-Methylgenistein 2	C16H12O5	283.0612	283.0611	11	−0.3	283.0612; 268.0381; 267.0311; 239.0331; 211.0373; 195.0412; 167.0469; 132.0164
19	2.315	Hydroxybenzoic acid hexosylpentoside	C18H24O12	431.1195	431.1204	7	2.1	431.1195; 299.0780; 137.0244; 93.0347; 89.0245
20	5.209	Dihydroxybenzoic acid hexoside	C13H16O9	315.0722	315.0721	6	−0.2	315.0721; 153.0185; 152.0111; 109.0291; 108.0212