| SpectraBase Spectrum ID |
4rlSp9nl6Mq |
| Name |
TG O-18:0_16:4_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
804.663175929 u |
| Formula |
C53H88O5 |
| InChI |
InChI=1S/C53H88O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)50-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,28-29,31-32,37-38,40-41,51H,4-7,10,13-16,19,22-27,30,33-36,39,42-50H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,31-28-,32-29-,40-37-,41-38- |
| InChIKey |
MONYFIYFWJNOGU-ATLXTBDDNA-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 |
CCCCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\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 |
