| SpectraBase Compound ID | 8PurdQjh376 |
|---|---|
| InChI | InChI=1S/C59H90O6/c1-4-7-10-13-15-17-19-21-23-25-27-28-29-30-32-33-35-37-39-41-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-12-9-6-3)65-59(62)53-50-47-44-42-40-38-36-34-31-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-28,30-32,34-35,37-38,40,44,47,56H,4-6,9,12-14,19-20,25-26,29,33,36,39,41-43,45-46,48-55H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,28-27-,32-30-,34-31-,37-35-,40-38-,47-44- |
| InChIKey | LWQIEUQVWSYJQS-WJRSDYNTNA-N |
| Mol Weight | 895.4 g/mol |
| Molecular Formula | C59H90O6 |
| Exact Mass | 894.673741 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IPU4NkBGEgM |
|---|---|
| Name | TG 8:0_22:6_26:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 894.673740612 u |
| Formula | C59H90O6 |
| InChI | InChI=1S/C59H90O6/c1-4-7-10-13-15-17-19-21-23-25-27-28-29-30-32-33-35-37-39-41-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-12-9-6-3)65-59(62)53-50-47-44-42-40-38-36-34-31-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-28,30-32,34-35,37-38,40,44,47,56H,4-6,9,12-14,19-20,25-26,29,33,36,39,41-43,45-46,48-55H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,28-27-,32-30-,34-31-,37-35-,40-38-,47-44- |
| InChIKey | LWQIEUQVWSYJQS-WJRSDYNTNA-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 | CCCCCCCC(=O)OCC(COC(=O)CCCCCC\C=C/C\C=C/C\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |