| SpectraBase Compound ID | JIcuxUFrVDO |
|---|---|
| InChI | InChI=1S/C67H114O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-32-33-34-36-37-39-41-43-45-47-49-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-12-9-6-3)73-67(70)61-58-55-52-50-48-46-44-42-40-38-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,24-25,27-28,30,38,40,44,46,50,52,64H,4-7,9-10,12-15,17,19-21,23,26,29,31-37,39,41-43,45,47-49,51,53-63H2,1-3H3/b11-8-,18-16-,24-22-,27-25-,30-28-,40-38-,46-44-,52-50- |
| InChIKey | LAJNVUQKTBDFBD-OTLJPTHDNA-N |
| Mol Weight | 1015.6 g/mol |
| Molecular Formula | C67H114O6 |
| Exact Mass | 1014.861541 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5zOuWiRMGhf |
|---|---|
| Name | TG 8:0_26:7_30:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1014.861541385 u |
| Formula | C67H114O6 |
| InChI | InChI=1S/C67H114O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-32-33-34-36-37-39-41-43-45-47-49-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-12-9-6-3)73-67(70)61-58-55-52-50-48-46-44-42-40-38-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,24-25,27-28,30,38,40,44,46,50,52,64H,4-7,9-10,12-15,17,19-21,23,26,29,31-37,39,41-43,45,47-49,51,53-63H2,1-3H3/b11-8-,18-16-,24-22-,27-25-,30-28-,40-38-,46-44-,52-50- |
| InChIKey | LAJNVUQKTBDFBD-OTLJPTHDNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCC\C=C/C\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 |