| Name | Value |
|---|---|
| Natural Product; Fungal metabolite | |
| InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1 | |
| WYYKRDVIBOEORL-JLCKPESSSA-N | |
| C34H59NO13 | |
| 689.3986409480001 | |
| O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCCCC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC |
| External Identifier | Value |
|---|---|
| 136379-60-7 | |
| 42608359 | |
| 22913871 |
| Name | Value |
|---|---|
| AC000656 | |
| 2017.07.07 | |
| CC BY-SA | |
| Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada | |
| 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 isolated standard | |
| 689.39863 | |
| Q-Exactive Orbitrap Thermo Scientific | |
| LC-ESI-ITFT | |
| MS2 | |
| ESI | |
| 3.9 kV | |
| HCD | |
| 30(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 | |
| 3.02 | |
| 845 | |
| H2O 0.1% FA | |
| ACN 0.1% FA | |
| Proteowizard | |
| based on Fragment ion formula determination | |
| CUTOFF 0.05 Base Peak | |
| negative | |
| 0.8010919336943713 | |
| 0.41167981681131566 | |
| 688.3919 | |
| [M-H]- | |
| 0.7772491220746837 ppm | |
| 5.350519999183234E-4 Da |