| SpectraBase Spectrum ID |
3IKVFRxSeVY |
| Name |
TG 13:0_17:2_26:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
912.814591192 u |
| Formula |
C59H108O6 |
| InChI |
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-36-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-25-23-20-17-14-11-8-5-2/h14,17,23,25,27-28,56H,4-13,15-16,18-22,24,26,29-55H2,1-3H3/b17-14-,25-23-,28-27- |
| InChIKey |
DAQNYKRDVUFAEM-WORGDJGTNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
