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. 2014 Jun 25;86(15):7320–7327. doi: 10.1021/ac501358z

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
a

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.

b

M = intact neutral molecule of fungal metabolite.

c

m/zmeas = measured m/z value.

d

With the restriction of carbon atom count.

e

Without the restriction of carbon atom count.