| SpectraBase Spectrum ID |
DRfd5sxzR6r |
| Name |
TG 13:1_19:1_24:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
902.736340870 u |
| Formula |
C59H98O6 |
| InChI |
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-34-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-33-27-25-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,24,26-27,29-30,32-34,37,40,56H,4-6,8-9,11,13-14,17-18,20-23,25,28,31,35-36,38-39,41-55H2,1-3H3/b10-7-,15-12-,19-16-,26-24-,30-29-,33-27-,34-32-,40-37- |
| InChIKey |
TWVYVPWJBWSPIW-DUTTYROANA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
