. 2024 Jun 21;29(13):2965. doi: 10.3390/molecules29132965

Table 1.

LC-QToF-MS data for compounds from various seed extracts of B. napus L. species.

#	RT (min)	Compound Name [Ref]	Mol. Formula	Exact Mass [M]	[M+H]⁺	Fragment Ions (Positive Mode)	[M-H]⁻	Fragment Ions (Negative Mode)	Samples
#	RT (min)	Compound Name [Ref]	Mol. Formula	Exact Mass [M]	[M+H]⁺	Fragment Ions (Positive Mode)	[M-H]⁻	Fragment Ions (Negative Mode)	NT-001	NT-002	NT-003	NT-004
Aliphatic glucosinolates [12]
1	2.40	Glucoraphanin	C₁₂H₂₃NO₁₀S₃	437.0484	-	-	436.0421 (436.0411) *	275.0298 [M-H-Glc]⁻, 96.9590 [HSO₄]⁻, 74.9908 [OH-N=C=S]⁻	+	+	+	+
2	2.80	Progoitrin	C₁₁H₁₉NO₁₀S₂	389.0450	-	-	388.0383 (388.0378)	259.0155, 241.0024, 135.9690, 96.9600 [HSO₄]⁻, 74.9910 [OH-N=C=S]⁻	+	+	+	+
3	2.89	Sinigrin	C₁₀H₁₇NO₉S₂	359.0345	-	-	358.0277 (358.0272)	259.0125, 241.0029, 96.9599 [HSO₄]⁻, 74.9910 [OH-N=C=S]⁻	+	+	+	+
4	4.36	Glucoallysin	C₁₃H₂₅NO₁₀S₃	451.0641	-	-	450.0572 (450.0568)	259.0132, 112.9854, 96.9600 [HSO₄]⁻	+	+	+	+
5	4.52	Gluconapoleiferin	C₁₂H₂₁NO₁₀S₂	403.0607	-	-	402.0540 (402.0534)	259.0116, 96.9601 [HSO₄]⁻, 74.9909 [OH-N=C=S]⁻	+	+	+	+
6	5.23	Gluconapin	C₁₁H₁₉NO₉S₂	373.0501	-	-	372.0428 (372.0425)	274.9895, 259.0135, 241.0033, 130.0329, 96.9600 [HSO₄]⁻, 74.9912 [OH-N=C=S]⁻	+	+	+	+
7	6.50	Glucoiberverin	C₁₁H₂₀NO₉S₃⁻	406.0300 [M]⁻	-	-	406.0309 (406.0300)	96.9608 [HSO₄]⁻, 74.9918 [OH-N=C=S]⁻	+	+	+	ND
8	8.06	Glucobrassicanapin	C₁₂H₂₁NO₉S₂	387.0658	-	-	386.0594 (386.0585)	274.9950, 259.0120, 144.0484, 96.9604 [HSO₄]⁻, 74.9912 [OH-N=C=S]⁻	+	+	+	+
9	8.78	Glucoerucin	C₁₂H₂₃NO₉S₃	421.0535	-	-	420.0459 (420.0462)	96.9597 [HSO₄]⁻, 74.9916 [OH-N=C=S]⁻	+	+	+	+
10	11.80	Glucoberteroin	C₁₃H₂₄NO₉S₃⁻	434.0613 [M]⁻	-	-	434.0609 (434.0613)	96.9598 [HSO₄]⁻, 74.9911 [OH-N=C=S]⁻	+	+	+	+
Aromatic glucosinolates [12]
11	4.38	Sinalbin	C₁₄H₁₉NO₁₀S₂	425.0450	-	-	424.0382 (424.0378)	241.0014, 96.9599 [HSO₄]⁻, 74.9904 [OH-N=C=S]⁻	+	+	+	tr
12	8.40	Glucotropaeolin	C₁₄H₁₉NO₉S₂	409.0501	-	-	408.0430 (408.0428)	96.9593 [HSO₄]⁻, 74.9901 [OH-N=C=S]⁻	+	ND	ND	+
13	11.54	Gluconasturtiin	C₁₅H₂₁NO₉S₂	423.0658	-	-	422.0589 (422.0585)	259.0113, 96.9599 [HSO₄]⁻, 74.9913 [OH-N=C=S]⁻	+	+	+	+
Indole glucosinolates [12]
14	6.05	4-Hydroxy-glucobrassicin	C₁₆H₂₀N₂O₁₀S₂	464.0559	-	-	463.0496 (463.0487)	285.0190, 259.0133, 221.0360, 96.9601 [HSO₄]⁻, 74.9908 [OH-N=C=S]⁻	+	+	+	+
15	9.65	Glucobrassicin	C₁₆H₂₀N₂O₉S₂	448.0610	-	-	447.0546 (447.0537)	96.9606 [HSO₄]⁻, 74.9910 [OH-N=C=S]⁻	+	tr	+	+
16	12.10	4-Methoxy-glucobrassicin/Neoglucobrassicin	C₁₇H₂₂N₂O₁₀S₂	478.0716	-	-	477.0657 (477.0643)	96.9607 [HSO₄]⁻, 74.9919 [OH-N=C=S]⁻	+	tr	+	+
Choline derivatives [13]
17	6.28	Vanilloyl-choline-hexoside	C₁₉H₂₉NO₉	415.1842	416.1914 (416.1915) * [M]⁺	223.1436, 194.1166, 138.0908, 118.0860	-	-	+	+	+	+
18	9.34	Sinapoylcholine-hexoside	C₂₂H₃₄NO₁₀⁺	472.2177	472.2179 (472.2177) [M]⁺	261.1310, 251.0914, 239.1489, 207.0651, 175.0387	-	-	+	+	+	+
19	9.59	Sinapoylcholine-hexoside	C₂₂H₃₄NO₁₀⁺	472.2177	472.2179 (472.2177) [M]⁺	261.1310, 251.0914, 239.1489, 207.0651, 175.0387	-	-	tr	tr	tr	tr
20	11.30	Benzoylcholine	C₁₂H₁₈NO₂⁺	208.1338	208.1335 [M]⁺	149.0590 [M-NH(CH₃)]⁺, 105.0330 [M-NH(CH₃)-C₂H₄O]⁺, 77.00385 [M-NH(CH₃)-C₂H₄O-CO]⁺	-	-	+	+	+	+
21	13.76	Sinapine/sinapine isomers [14]	C₁₆H₂₄NO₅⁺	310.1654	310.1654 [M]⁺	251.0906 [M-NH(CH₃)]⁺, 207.0637 [M-NH(CH₃)-C₂H₄O]⁺, 175.0382 [M-NH(CH₃)-C₂H₄O-CH₃OH]⁺, 147.0433 [M-NH(CH₃)-C₂H₄O-CH₃OH-CO]⁺, 119.0484 [M-NH(CH₃)-C₂H₄O-CH₃OH-2CO]⁺, 91.0536 [M-NH(CH₃)-C₂H₄O-CH₃OH-3CO]⁺	-	-	++	++	++	++
22	14.00								+	+	+	+
23	14.80								+	+	+	+
24	15.95	Feruloyl choline furulyl ester	C₂₅H₃₄NO₈⁺	476.2279	476.2276 (476.2279) [M]⁺	310.1641, 221.0803, 177.0541, 145.0279	-	-	+	+	+	+
25	16.62	Feruloyl choline furulyl ester	C₂₅H₃₄NO₈⁺	476.2279	476.2276 (476.2279) [M]⁺	310.1641, 221.0803, 177.0541, 145.0279	-	-	+	+	+	+
26	18.94	Sinapoyl choline feruloyl ester	C₂₆H₃₆NO₉⁺	506.2390	506.2379 (506.2390) [M]⁺	251.0926, 207.0657, 175.0396, 147.0447, 104.1069	-	-	+	+	+	+
27	19.48	Sinapoyl choline feruloyl ester	C₂₆H₃₆NO₉⁺	506.2390	506.2379 (506.2390) [M]⁺	251.0926, 207.0657, 175.0396, 147.0447, 104.1069	-	-	+	+	+	+
Flavonoids [15,16]
28	10.40	Kaempferol-sophoroside-glucoside	C₃₃H₄₀O₂₁	772.2062	795.1941 (795.1954) [M+Na]⁺	611.1568 [M+H+Glc]⁺, 449.1059 [M+H+2Glc]⁺, 287.0530 [M+H+3Glc]⁺	771.1988 (771.1989)	609.1471 [M-H-Glc]⁻, 447.0901 [M-H-2Glc]⁻, 285.0389 [M-H-3Glc]⁻	+	+	+	+
29	14.14	Kaempferol-(sinapoylglucoside)-sophoroside	C₄₄H₅₀O₂₅	978.2641	1001.2539 (1001.2533) [M+Na]⁺	611.1604, 287.0558	977.2560 (977.2568)	815.2058, 609.1506, 465.0731, 307.0863	+	+	+	+
30	19.03		C₄₄H₅₀O₂₅	978.2641				815.2058, 653.1535, 447.0937, 285.0382	+	+	+	+
31	19.57		C₄₄H₅₀O₂₅	978.2641				815.2087, 609.1491, 545.0942, 285.0412	+	tr	+	+
32	20.34	Disinapoyl-gentiobiose	C₃₄H₄₂O₁₉	754.2320	777.2216 (777.2213) [M+Na]⁺	553.1532, 411.1420, 207.0648	753.2243 (753.2248)	547.1661, 205.0504	+	+	+	+
33	21.20	Trisinapoyl-gentiobiose	C₄₅H₅₂O₂₃	960.2899	983.2781 (983.2792) [M+Na]⁺	759.2098 [M+Na-Sinapic acid]⁺, 631.1443, 615.1676, 369.1187, 207.0654, 175.0392	959.2819 (959.2827)	591.1734, 427.1225, 247.0612, 223.0620, 205.0509	+	+	+	+
34	21.60								ND	ND	tr	+
35	21.85								+		+	tr
Others
36	2.00	Sucrose (Carbohydrate)	C₁₂H₂₂O₁₁	342.1162	-	-	341.1089 (341.1095)	179.0557, 161.0457, 119.0345, 89.0242, 59.0139	+	+	+	+
37	2.10	Glutamyl-methionine sulfoxide (Dipeptide)	C₁₀H₁₈N₂O₆S	294.0886	295.0957 (295.0958)	133.0427, 104.1068	-	-	+	+	+	+
38	19.68	Sinapoyl malic acid (HCA) [17]	C₁₅H₁₆O₉	340.0794	-	-	339.0726 (339.0722)	223.0610, 149.0239	+	+	+	+
39	19.32	Cyclic (diferulic acid/spermidine) conjugate (Spermidine amide) [16]	C₂₇H₃₃N₃O₆	495.2369	496.2437 (496.2442)	328.2470, 175.0382	494.2303 (494.2297) 530.2081 (530.2063) [M+Cl]-	-	+	+	+	+

* Theoretically accurate mass; ‘+’ indicates presence of compound; ‘ND’ indicates not detected; ‘++’ indicates strong intensity; ‘tr’ indicates presence of compound in trace amount (intensity < 1000 cps). NT-001: Brassica mixed seeds; NT-002: Red Russian Kale seeds; NT-003: Brassica napus seeds Canola; NT-004: Brassica napus seeds Kazakhstan.