| SpectraBase Spectrum ID |
2XeVHgpbN2O |
| Name |
TG 8:0_24:5_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
950.736340870 u |
| Formula |
C63H98O6 |
| InChI |
InChI=1S/C63H98O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-30-31-32-34-35-37-39-41-43-45-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-12-9-6-3)69-63(66)57-54-51-48-46-44-42-40-38-36-33-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-29,31-33,35,37-38,40-41,43,60H,4-6,9,12-14,19-20,25-26,30,34,36,39,42,44-59H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,29-27-,32-31-,33-28-,37-35-,40-38-,43-41- |
| InChIKey |
OYLIOORSUJUMEU-MLFWIEKJNA-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 |
CCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |
