| SpectraBase Spectrum ID |
439jou59BQK |
| Name |
TG O-18:0_10:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
808.694476057 u |
| Formula |
C53H92O5 |
| InChI |
InChI=1S/C53H92O5/c1-4-7-10-13-16-18-20-22-24-26-27-28-29-31-33-35-38-40-43-46-52(54)57-50-51(58-53(55)47-44-41-37-15-12-9-6-3)49-56-48-45-42-39-36-34-32-30-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,27-28,31,33,38,40,51H,4-6,8-9,11-15,17,19-21,23,25-26,29-30,32,34-37,39,41-50H2,1-3H3/b10-7-,18-16-,24-22-,28-27-,33-31-,40-38- |
| InChIKey |
SSZNYUMILZYOEE-PNFRPSQANA-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 |
CCCCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
