. 2013 Sep 2;11(9):3350–3371. doi: 10.3390/md11093350

Table 4.

Putative annotation of peaks observed on a chromatogram of an axenic V. rugosum crude extract, using the MarinLit™ database (SD = standard deviation).

Peak	Experimental m/z [M + H]⁺		Relative abundance of compound F (%)		Putative annotation using MarinLit database	Score (DB)		Diff (DB, ppm)
Peak	Mean ( N = 3)	SD	Mean ( N = 3)	SD	Putative annotation using MarinLit database	Mean ( N = 3)	SD	Mean ( N = 3)	SD
A	393.2102	0.0001	16.74	0.72	unknown	-	-	-	-
B	437.2362	0.0002	26.65	0.62	unknown	-	-	-	-
B	432.2810	0.0002	9.97	0.47	unknown	-	-	-	-
C	481.2622	0.0001	38.61	1.04	unknown	-	-	-	-
C	476.3067	0.0001	18.21	1.49	unknown	-	-	-	-
D	520.3331	0.0002	33.91	0.50	unknown	-	-	-	-
D	525.2886	0.0002	59.92	0.90	unknown	-	-	-	-
E	564.3593	0.0001	36.13	3.03	unknown	-	-	-	-
E	569.3147	0.0001	59.10	5.14	unknown	-	-	-	-
F	613.3408	0.0003	13.70	5.11	unknown	-	-	-	-
	402.2281	0.0003	100.00	100.00	Nakijiquinone A	98.14	1.34	−1.38	0.56
					N-carboxy-methyl-smenospongine
					Stachybotrin
G	370.2748	0.0000	10.83	0.23	N-methyl-xestamine D	99.44	0.03	−0.84	0.02
PnTX-G	694.4664	0.0003	1.06	0.06	-	-	-	-	-
H	343.2958	0.0001	66.03	1.95	unknown	-	-	-	-
H	240.2327	0.0001	8.74	0.50	2-hydroxypentadecanoic acid	98.13	0.44	−1.60	0.34
I	272.2589	0.0001	20.50	0.70	2-amino-1,3,4-hexadecanetriol; (2 S,3R,4R)-form	99.11	0.21	−1.18	0.14
J	692.3843	0.0003	4.04	0.38	unknown	-	-	-	-
K	286.1444	0.0002	11.69	0.80	Solanapyrone B; 7ct-Hydroxy, 4′-demethoxy, 4′-amino, 1-aldehyde	99.03	0.71	−1.12	0.53
L	453.1680	0.0001	61.23	0.14	7,11-dihydroxy-16-oxo-12-spongien-17-al; (713,1113)-form, Di-Ac	97.96	0.94	−1.44	0.36
					Furcellataepoxylactone
					Branacenal
	288.2538	0.0001	9.02	0.52	unknown	-	-	-	-
M	402.3575	0.0001	6.97	0.28	unknown	-	-	-	-