| SpectraBase Compound ID | 5IAtAwC1QH4 |
|---|---|
| InChI | InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,32,34,36-37,39-40,43,45,51,54,70H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33,35,38,41-42,44,46-50,52-53,55-69H2,1-3H3/b10-7-,19-16-,28-25-,34-32-,37-36-,40-39-,45-43-,54-51- |
| InChIKey | WQZNWWCGOQDIER-QLRYMMPONA-N |
| Mol Weight | 1099.8 g/mol |
| Molecular Formula | C73H126O6 |
| Exact Mass | 1098.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5WtEhyk3I7U |
|---|---|
| Name | TG 17:0_23:0_30:8 |
| 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/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,32,34,36-37,39-40,43,45,51,54,70H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33,35,38,41-42,44,46-50,52-53,55-69H2,1-3H3/b10-7-,19-16-,28-25-,34-32-,37-36-,40-39-,45-43-,54-51- |
| InChIKey | WQZNWWCGOQDIER-QLRYMMPONA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=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 |