| SpectraBase Compound ID | 6e54XQCXx66 |
|---|---|
| InChI | InChI=1S/C73H126O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-38-39-41-43-45-47-49-51-53-55-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-15-12-9-6-3)79-73(76)67-64-61-58-56-54-52-50-48-46-44-42-40-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25,29,31,35,37,42,44,48,50,54,56,70H,4-7,9-10,12-16,18,20-22,24,26-28,30,32-34,36,38-41,43,45-47,49,51-53,55,57-69H2,1-3H3/b11-8-,19-17-,25-23-,31-29-,37-35-,44-42-,50-48-,56-54- |
| InChIKey | JWQHUCLEAUGULA-AFTKPXAXNA-N |
| Mol Weight | 1099.8 g/mol |
| Molecular Formula | C73H126O6 |
| Exact Mass | 1098.955442 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 8TSI3MEQg7T |
|---|---|
| Name | TG 9:0_30:8_31:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1098.955441771 u |
| Formula | C73H126O6 |
| InChI | InChI=1S/C73H126O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-38-39-41-43-45-47-49-51-53-55-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-15-12-9-6-3)79-73(76)67-64-61-58-56-54-52-50-48-46-44-42-40-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25,29,31,35,37,42,44,48,50,54,56,70H,4-7,9-10,12-16,18,20-22,24,26-28,30,32-34,36,38-41,43,45-47,49,51-53,55,57-69H2,1-3H3/b11-8-,19-17-,25-23-,31-29-,37-35-,44-42-,50-48-,56-54- |
| InChIKey | JWQHUCLEAUGULA-AFTKPXAXNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCC\C=C/C\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 |