| SpectraBase Compound ID | 8Xw5vC8pp6J |
|---|---|
| InChI | InChI=1S/C77H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,38-41,44-48,54,57,63,66,74H,4-6,13-15,22-24,30-31,36-37,42-43,49-53,55-56,58-62,64-65,67-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45-,48-27-,57-54-,66-63- |
| InChIKey | LLLPRHUJYQHFBW-MPTAXTHLNA-N |
| Mol Weight | 1137.8 g/mol |
| Molecular Formula | C77H116O6 |
| Exact Mass | 1136.877191 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7XY1sz0025E |
|---|---|
| Name | TG 18:5_28:6_28:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1136.877191449 u |
| Formula | C77H116O6 |
| InChI | InChI=1S/C77H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,38-41,44-48,54,57,63,66,74H,4-6,13-15,22-24,30-31,36-37,42-43,49-53,55-56,58-62,64-65,67-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45-,48-27-,57-54-,66-63- |
| InChIKey | LLLPRHUJYQHFBW-MPTAXTHLNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\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 |