| SpectraBase Compound ID | 8IrY5GVF1xf |
|---|---|
| InChI | InChI=1S/C75H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,32-33,35,41,43,46,48,51,57,60,72H,4-7,9-10,12-16,18-19,21-25,28,31,34,36-40,42,44-45,47,49-50,52-56,58-59,61-71H2,1-3H3/b11-8-,20-17-,29-26-,32-30-,35-33-,43-41-,46-27-,51-48-,60-57- |
| InChIKey | WSTQALWDQFEKKV-IPMVJFLUNA-N |
| Mol Weight | 1125.8 g/mol |
| Molecular Formula | C75H128O6 |
| Exact Mass | 1124.971092 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kn91dvMgNDV |
|---|---|
| Name | TG 18:1_26:7_28:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1124.971091836 u |
| Formula | C75H128O6 |
| InChI | InChI=1S/C75H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,32-33,35,41,43,46,48,51,57,60,72H,4-7,9-10,12-16,18-19,21-25,28,31,34,36-40,42,44-45,47,49-50,52-56,58-59,61-71H2,1-3H3/b11-8-,20-17-,29-26-,32-30-,35-33-,43-41-,46-27-,51-48-,60-57- |
| InChIKey | WSTQALWDQFEKKV-IPMVJFLUNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)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 |