| SpectraBase Compound ID | CMrgqdZWeCu |
|---|---|
| InChI | InChI=1S/C70H118O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-45-43-41-38-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,22,24-25,27-28,30-31,33-34,38,43,45,49,52,67H,4-7,9-10,12-16,18-19,21,23,26,29,32,35-37,39-42,44,46-48,50-51,53-66H2,1-3H3/b11-8-,20-17-,24-22-,27-25-,30-28-,34-33-,38-31-,45-43-,52-49- |
| InChIKey | CFMXXNKEQZESQU-XDZRWSSDNA-N |
| Mol Weight | 1055.7 g/mol |
| Molecular Formula | C70H118O6 |
| Exact Mass | 1054.892842 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2vlnR9UKxXD |
|---|---|
| Name | TG 13:0_24:6_30:3 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1054.892841514 u |
| Formula | C70H118O6 |
| InChI | InChI=1S/C70H118O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-45-43-41-38-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,22,24-25,27-28,30-31,33-34,38,43,45,49,52,67H,4-7,9-10,12-16,18-19,21,23,26,29,32,35-37,39-42,44,46-48,50-51,53-66H2,1-3H3/b11-8-,20-17-,24-22-,27-25-,30-28-,34-33-,38-31-,45-43-,52-49- |
| InChIKey | CFMXXNKEQZESQU-XDZRWSSDNA-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 | CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)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 |