| SpectraBase Compound ID | 4hA7njApkfu |
|---|---|
| InChI | InChI=1S/C77H126O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-59-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-12-9-6-3)83-77(80)71-68-65-62-60-58-56-54-52-50-48-46-43-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-30,33-34,36-37,43,46,50,52,74H,4-6,9,12-14,19-20,25-26,31-32,35,38-42,44-45,47-49,51,53-73H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,34-33-,37-36-,46-43-,52-50- |
| InChIKey | PTZSRJDJXKTXEM-PCRULMNKNA-N |
| Mol Weight | 1147.8 g/mol |
| Molecular Formula | C77H126O6 |
| Exact Mass | 1146.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3QAg1ggSlk5 |
|---|---|
| Name | TG 8:0_28:6_38:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1146.955441771 u |
| Formula | C77H126O6 |
| InChI | InChI=1S/C77H126O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-59-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-12-9-6-3)83-77(80)71-68-65-62-60-58-56-54-52-50-48-46-43-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-30,33-34,36-37,43,46,50,52,74H,4-6,9,12-14,19-20,25-26,31-32,35,38-42,44-45,47-49,51,53-73H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,34-33-,37-36-,46-43-,52-50- |
| InChIKey | PTZSRJDJXKTXEM-PCRULMNKNA-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 | CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\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 |