| SpectraBase Compound ID | 54r3w2LuGhL |
|---|---|
| InChI | InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-30,32,34-38,44,47,53,56,64H,4-7,10,13-16,19,23-24,28,31,33,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,36-35-,37-34-,38-27-,47-44-,56-53- |
| InChIKey | RLLHFPCKGNXDMK-JPFNIARVNA-N |
| Mol Weight | 1007.6 g/mol |
| Molecular Formula | C67H106O6 |
| Exact Mass | 1006.798941 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2QIQJndGtYE |
|---|---|
| Name | TG 18:5_22:4_24:3 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1006.798941127 u |
| Formula | C67H106O6 |
| InChI | InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-30,32,34-38,44,47,53,56,64H,4-7,10,13-16,19,23-24,28,31,33,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,36-35-,37-34-,38-27-,47-44-,56-53- |
| InChIKey | RLLHFPCKGNXDMK-JPFNIARVNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\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 |