| SpectraBase Spectrum ID |
HtJdkIaz6wS |
| Name |
TG O-22:6_12:0_22:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
892.788376444 u |
| Formula |
C59H104O5 |
| InChI |
InChI=1S/C59H104O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-39-42-45-48-51-54-62-55-57(64-59(61)53-50-47-44-40-18-15-12-9-6-3)56-63-58(60)52-49-46-43-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,35,37,42,45,57H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32-34,36,38-41,43-44,46-56H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,37-35-,45-42- |
| InChIKey |
BKHIVSILDSRVMU-HGKUIHFCNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
