| SpectraBase Spectrum ID |
IS2wiTHia2H |
| Name |
TG O-20:5_16:4_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
902.678825993 u |
| Formula |
C61H90O5 |
| InChI |
InChI=1S/C61H90O5/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-37-39-42-45-48-51-54-60(62)65-58-59(66-61(63)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)57-64-56-53-50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-33,35-37,39-41,44-46,48-49,59H,4-6,13-15,22-24,29-30,34,38,42-43,47,50-58H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-33-,39-37-,40-36-,44-41-,48-45-,49-46- |
| InChIKey |
MKSXBLWSFRTNAS-IXLNRTCTNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\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 |
