| SpectraBase Spectrum ID |
3iUPoKbmIVv |
| Name |
TG O-12:0_16:2_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
728.631875800 u |
| Formula |
C47H84O5 |
| InChI |
InChI=1S/C47H84O5/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-46(48)51-44-45(43-50-42-39-36-33-30-21-18-15-12-9-6-3)52-47(49)41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h10-11,13-14,19-20,22-23,45H,4-9,12,15-18,21,24-44H2,1-3H3/b13-10-,14-11-,22-19-,23-20- |
| InChIKey |
CVRVGSWOBLXHSQ-PZJUVPHKNA-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 |
CCCCCCCCCCCCOCC(COC(=O)CCCCCCC\C=C/C\C=C/CCC)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 |
