| SpectraBase Spectrum ID |
4ub7Zbbl262 |
| Name |
TG 16:2_16:2_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
952.751990934 u |
| Formula |
C63H100O6 |
| InChI |
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-38-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-21,23-26,28-29,31-32,34-35,39,41,60H,4-6,8-9,13,17-18,22,27,30,33,36-38,40,42-59H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,24-21-,26-25-,29-28-,32-31-,35-34-,41-39- |
| InChIKey |
YBLNCSDBASGFEC-DJXUWSISNA-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 |
CCC\C=C/C\C=C/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/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
