| SpectraBase Compound ID | 4moYuhVwbqr |
|---|---|
| InChI | InChI=1S/C70H110O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-40-41-43-45-47-49-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-18-15-12-9-6-3)76-70(73)64-61-58-55-52-50-48-46-44-42-39-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-31,33-34,36-37,39-41,44,46,50,52,67H,4-6,9,12-15,18,21-22,27-28,32,35,38,42-43,45,47-49,51,53-66H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,34-33-,37-36-,39-30-,41-40-,46-44-,52-50- |
| InChIKey | SNOZTUGUUKHXRL-QBPNOGMQNA-N |
| Mol Weight | 1047.6 g/mol |
| Molecular Formula | C70H110O6 |
| Exact Mass | 1046.830241 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JcQJjkMDII4 |
|---|---|
| Name | TG 11:0_24:6_32:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1046.830241256 u |
| Formula | C70H110O6 |
| InChI | InChI=1S/C70H110O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-40-41-43-45-47-49-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-18-15-12-9-6-3)76-70(73)64-61-58-55-52-50-48-46-44-42-39-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-31,33-34,36-37,39-41,44,46,50,52,67H,4-6,9,12-15,18,21-22,27-28,32,35,38,42-43,45,47-49,51,53-66H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,34-33-,37-36-,39-30-,41-40-,46-44-,52-50- |
| InChIKey | SNOZTUGUUKHXRL-QBPNOGMQNA-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+Na]+ |
| SMILES | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |