| SpectraBase Compound ID | 8djOKaKaYO8 |
|---|---|
| InChI | InChI=1S/C76H134O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-37-38-39-41-42-44-46-48-50-52-54-56-58-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-15-12-9-6-3)82-76(79)70-67-64-61-59-57-55-53-51-49-47-45-43-40-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,28,30,34,36,38-39,42,44,73H,4-6,8-9,11-15,17,19-21,23,25-27,29,31-33,35,37,40-41,43,45-72H2,1-3H3/b10-7-,18-16-,24-22-,30-28-,36-34-,39-38-,44-42- |
| InChIKey | XGYDMYZZUMAFFT-CKWALBJZNA-N |
| Mol Weight | 1143.9 g/mol |
| Molecular Formula | C76H134O6 |
| Exact Mass | 1143.018042 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5JsKoYhhPCZ |
|---|---|
| Name | TG 9:0_30:0_34:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1143.018042029 u |
| Formula | C76H134O6 |
| InChI | InChI=1S/C76H134O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-37-38-39-41-42-44-46-48-50-52-54-56-58-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-15-12-9-6-3)82-76(79)70-67-64-61-59-57-55-53-51-49-47-45-43-40-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,28,30,34,36,38-39,42,44,73H,4-6,8-9,11-15,17,19-21,23,25-27,29,31-33,35,37,40-41,43,45-72H2,1-3H3/b10-7-,18-16-,24-22-,30-28-,36-34-,39-38-,44-42- |
| InChIKey | XGYDMYZZUMAFFT-CKWALBJZNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCC\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 |