| SpectraBase Compound ID | 6R22sfMdrSH |
|---|---|
| InChI | InChI=1S/C72H118O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,23-27,29-30,32-33,35-36,38-39,41-42,44-45,69H,4-6,8-9,11-15,17-18,20,22,28,31,34,37,40,43,46-68H2,1-3H3/b10-7-,19-16-,24-21-,26-23-,27-25-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44- |
| InChIKey | KLSNCQUFJZZUIT-SYJWUEMMNA-N |
| Mol Weight | 1079.7 g/mol |
| Molecular Formula | C72H118O6 |
| Exact Mass | 1078.892842 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8FaJQEhLCoa |
|---|---|
| Name | TG 16:1_17:1_36:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1078.892841514 u |
| Formula | C72H118O6 |
| InChI | InChI=1S/C72H118O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,23-27,29-30,32-33,35-36,38-39,41-42,44-45,69H,4-6,8-9,11-15,17-18,20,22,28,31,34,37,40,43,46-68H2,1-3H3/b10-7-,19-16-,24-21-,26-23-,27-25-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44- |
| InChIKey | KLSNCQUFJZZUIT-SYJWUEMMNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\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 |