| SpectraBase Compound ID | 6vy0FKtfPlf |
|---|---|
| InChI | InChI=1S/C69H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-41-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-31,33-34,36-37,40-41,48,51,57,60,66H,4-6,13-15,22-24,29,32,35,38-39,42-47,49-50,52-56,58-59,61-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,37-36-,40-26-,41-27-,51-48-,60-57- |
| InChIKey | IGKNBZRBXOIBHI-QFKXGBKFNA-N |
| Mol Weight | 1031.6 g/mol |
| Molecular Formula | C69H106O6 |
| Exact Mass | 1030.798941 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 878dcwHMT5J |
|---|---|
| Name | TG 18:3_18:5_30:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1030.798941127 u |
| Formula | C69H106O6 |
| InChI | InChI=1S/C69H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-41-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-31,33-34,36-37,40-41,48,51,57,60,66H,4-6,13-15,22-24,29,32,35,38-39,42-47,49-50,52-56,58-59,61-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,37-36-,40-26-,41-27-,51-48-,60-57- |
| InChIKey | IGKNBZRBXOIBHI-QFKXGBKFNA-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 | CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |