| SpectraBase Spectrum ID |
5522OQ9jiZb |
| Name |
TG O-16:1_14:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
758.678825993 u |
| Formula |
C49H90O5 |
| InChI |
InChI=1S/C49H90O5/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-44-52-45-47(54-49(51)43-40-37-34-31-27-21-18-15-12-9-6-3)46-53-48(50)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h11,14,19-20,22-23,47H,4-10,12-13,15-18,21,24-46H2,1-3H3/b14-11-,22-19-,23-20- |
| InChIKey |
KAAOOKQKDFKEDV-AUTCFUBXNA-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 |
CCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
