Name | Value |
---|---|
Natural Product; Fungal metabolite | |
InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 | |
UVBUBMSSQKOIBE-DSLOAKGESA-N | |
C34H59NO15 | |
721.3884701879999 | |
O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CC(O)CCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC |
External Identifier | Value |
---|---|
116355-83-0 | |
2733487 | |
2015282 |
Name | Value |
---|---|
[M+H]+ | |
AC000474 | |
2017.07.07 | |
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada | |
CC BY-SA | |
Copyright (C) 2017 | |
Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5 | |
CONFIDENCE Reference Standard (Level 1) | |
721.38845 | |
Q-Exactive Orbitrap Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
3.9 kV | |
HCD | |
35(NCE) | |
17500 | |
Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM | |
100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min | |
0.3 mL min-1 | |
2.71 | |
700 | |
H2O 0.1% FA | |
ACN 0.1% FA | |
Proteowizard | |
based on Fragment ion formula determination | |
CUTOFF 0.05 Base Peak | |
positive | |
3.5003775779132282 | |
0.8902677546989409 | |
722.3952 | |
1.7167722043049933 ppm | |
-0.0012401879998833465 Da |