| SpectraBase Compound ID | 6KXlKeqeqFE |
|---|---|
| InChI | InChI=1S/C61H96O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-12-9-6-3)67-61(64)55-52-49-46-44-42-40-37-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-23,25-26,28-29,31-32,34-35,37,42,44,58H,4-6,9,12-14,19-20,24,27,30,33,36,38-41,43,45-57H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,26-25-,29-28-,32-31-,35-34-,37-22-,44-42- |
| InChIKey | FFYDQZWSTOEGFA-PDOINDRFNA-N |
| Mol Weight | 925.4 g/mol |
| Molecular Formula | C61H96O6 |
| Exact Mass | 924.720691 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3dEIG323gG9 |
|---|---|
| Name | TG 8:0_18:4_32:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 924.720690805 u |
| Formula | C61H96O6 |
| InChI | InChI=1S/C61H96O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-12-9-6-3)67-61(64)55-52-49-46-44-42-40-37-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-23,25-26,28-29,31-32,34-35,37,42,44,58H,4-6,9,12-14,19-20,24,27,30,33,36,38-41,43,45-57H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,26-25-,29-28-,32-31-,35-34-,37-22-,44-42- |
| InChIKey | FFYDQZWSTOEGFA-PDOINDRFNA-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 | CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |