| SpectraBase Compound ID | GWdra19GtaU |
|---|---|
| InChI | InChI=1S/C76H132O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-41-42-44-46-48-50-52-54-56-58-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-12-9-6-3)82-76(79)70-67-64-61-59-57-55-53-51-49-47-45-43-40-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,24,28,30,34,40,45,47,51,53,57,59,73H,4-7,9-10,12-15,17,19-21,23,25-27,29,31-33,35-39,41-44,46,48-50,52,54-56,58,60-72H2,1-3H3/b11-8-,18-16-,24-22-,30-28-,40-34-,47-45-,53-51-,59-57- |
| InChIKey | FPYCCCJWJWBSDB-SKXLNXPVNA-N |
| Mol Weight | 1141.9 g/mol |
| Molecular Formula | C76H132O6 |
| Exact Mass | 1141.002392 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ENhemjxTERg |
|---|---|
| Name | TG 8:0_30:8_35:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1141.002391964 u |
| Formula | C76H132O6 |
| InChI | InChI=1S/C76H132O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-41-42-44-46-48-50-52-54-56-58-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-12-9-6-3)82-76(79)70-67-64-61-59-57-55-53-51-49-47-45-43-40-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,24,28,30,34,40,45,47,51,53,57,59,73H,4-7,9-10,12-15,17,19-21,23,25-27,29,31-33,35-39,41-44,46,48-50,52,54-56,58,60-72H2,1-3H3/b11-8-,18-16-,24-22-,30-28-,40-34-,47-45-,53-51-,59-57- |
| InChIKey | FPYCCCJWJWBSDB-SKXLNXPVNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)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 |