| SpectraBase Spectrum ID |
52B9NexPD59 |
| Name |
TG 18:3_18:5_38:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1144.939791707 u |
| Formula |
C77H124O6 |
| InChI |
InChI=1S/C77H124O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-31,33-34,48-49,56,59,65,68,74H,4-6,13-15,22-24,29,32,35-47,50-55,57-58,60-64,66-67,69-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,48-26-,49-27-,59-56-,68-65- |
| InChIKey |
IXTVCFQOXPGWRK-WPQQUTRDNA-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+Na]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |
