| SpectraBase Compound ID | E7bQsA9f2eS |
|---|---|
| InChI | InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-35-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-41-39-36-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27-28,30,36,39,43,46,52,55,64H,4-7,9-10,12-14,16,19,21-24,26,29,31-35,37-38,40-42,44-45,47-51,53-54,56-63H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,30-28-,39-36-,46-43-,55-52- |
| InChIKey | ZSXSUCWWYFAXEA-QDRUIYAKNA-N |
| Mol Weight | 1015.6 g/mol |
| Molecular Formula | C67H114O6 |
| Exact Mass | 1014.861541 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5wjtSCTWHsw |
|---|---|
| Name | TG 14:1_22:6_28:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1014.861541385 u |
| Formula | C67H114O6 |
| InChI | InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-35-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-41-39-36-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27-28,30,36,39,43,46,52,55,64H,4-7,9-10,12-14,16,19,21-24,26,29,31-35,37-38,40-42,44-45,47-51,53-54,56-63H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,30-28-,39-36-,46-43-,55-52- |
| InChIKey | ZSXSUCWWYFAXEA-QDRUIYAKNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CC\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 |