| SpectraBase Compound ID | BZubnTs4D1n |
|---|---|
| InChI | InChI=1S/C72H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-39-41-43-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-46-44-42-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,32,34,40,42,46,48,54,57,69H,4-7,9-10,12-16,18-19,21-25,27,29-31,33,35-39,41,43-45,47,49-53,55-56,58-68H2,1-3H3/b11-8-,20-17-,28-26-,34-32-,42-40-,48-46-,57-54- |
| InChIKey | MZUKWGFEGPAPBM-MJNXIRJWNA-N |
| Mol Weight | 1087.8 g/mol |
| Molecular Formula | C72H126O6 |
| Exact Mass | 1086.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JrRDQaopiba |
|---|---|
| Name | TG 15:0_26:7_28:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1086.955441771 u |
| Formula | C72H126O6 |
| InChI | InChI=1S/C72H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-39-41-43-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-46-44-42-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,32,34,40,42,46,48,54,57,69H,4-7,9-10,12-16,18-19,21-25,27,29-31,33,35-39,41,43-45,47,49-53,55-56,58-68H2,1-3H3/b11-8-,20-17-,28-26-,34-32-,42-40-,48-46-,57-54- |
| InChIKey | MZUKWGFEGPAPBM-MJNXIRJWNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)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 |