| SpectraBase Compound ID | EJCCeyQjP8S |
|---|---|
| InChI | InChI=1S/C75H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-40-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,34-36,38-39,41,45,47-48,50,54,56-57,59,72H,4-6,9,12-15,18,21-24,27,30-33,37,40,42-44,46,49,51-53,55,58,60-71H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,36-34-,38-35-,41-39-,48-45-,50-47-,57-54-,59-56- |
| InChIKey | OHPVBHRMQXHRGJ-UNXRSFDCNA-N |
| Mol Weight | 1117.8 g/mol |
| Molecular Formula | C75H120O6 |
| Exact Mass | 1116.908492 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6VMFpJeab5G |
|---|---|
| Name | TG 22:0_24:6_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1116.908491578 u |
| Formula | C75H120O6 |
| InChI | InChI=1S/C75H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-40-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,34-36,38-39,41,45,47-48,50,54,56-57,59,72H,4-6,9,12-15,18,21-24,27,30-33,37,40,42-44,46,49,51-53,55,58,60-71H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,36-34-,38-35-,41-39-,48-45-,50-47-,57-54-,59-56- |
| InChIKey | OHPVBHRMQXHRGJ-UNXRSFDCNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |