Table 1. Overview of Analytical Standards and Summary of Results for Fungal Metabolites Used in This Studya.
rank of
correct molecular formula |
||||||
---|---|---|---|---|---|---|
name | molecular formula of Mb | ion species | m/zmeasc | no. detected/ no. annotated | Id | IIe |
3AcDON | C17H22O7 | [M + H]+ | 339.1436 | 37/18 | 1 | 4 |
DIAS | C19H26O7 | [M + Na]+ | 389.1571 | 28/2 | 1 | 1 |
HT-2 | C22H32O8 | [M + Na]+ | 447.1989 | 32/15 | 1 | 1 |
T-2 | C24H34O9 | [M + Na]+ | 489.2093 | 72/47 | 2 | 5 |
ZEN | C18H22O5 | [M + H]+ | 319.1538 | 89/17 | 1 | 5 |
FB3 | C34H59NO14 | [M + H]+ | 706.4014 | 77/27 | 7 | 152 |
GRIS | C17H17O6Cl | [M + H]+ | 353.0782 | 57/13 | 1 | 19 |
STER | C18H12O6 | [M + H]+ | 325.0703 | 33/12 | 1 | 11 |
FB1 | C34H59NO15 | [M + H]+ | 722.3960 | 61/15 | 4 | 74 |
FB2 | C34H59NO14 | [M + H]+ | 706.4015 | 61/15 | 10 | 180 |
The number of initially measured fragment signals (“detected”) in the 12C derived LC-MS/MS spectrum vs the number of annotated fragments automatically found by FragExtract. The rank indicates the correct elemental formula for the precursor ions (sorted by mass deviation in ppm) calculated with Xcalibur Software (version 2.1.0.1139), which allows a max of 400 possible molecular formulas. Seven allowed elements: C, H, N, O, Cl, S, and P (for HT-2, T-2, and DIAS: additionally one Na). For standard concentration please refer to Experimental section.
M = intact neutral molecule of fungal metabolite.
m/zmeas = measured m/z value.
With the restriction of carbon atom count.
Without the restriction of carbon atom count.