| SpectraBase Compound ID | 8qNcNR2iUAh |
|---|---|
| InChI | InChI=1S/C55H84O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-29,31,33-34,37,39,42-43,46,52H,4-6,9,12-15,18,21-22,26,30,32,35-36,38,40-41,44-45,47-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,29-24-,33-31-,37-34-,42-39-,46-43- |
| InChIKey | RICGIJPOCZNDIQ-YHPVHCSQNA-N |
| Mol Weight | 841.3 g/mol |
| Molecular Formula | C55H84O6 |
| Exact Mass | 840.62679 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1LV8d73ObuQ |
|---|---|
| Name | TG 12:0_18:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 840.626790419 u |
| Formula | C55H84O6 |
| InChI | InChI=1S/C55H84O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-29,31,33-34,37,39,42-43,46,52H,4-6,9,12-15,18,21-22,26,30,32,35-36,38,40-41,44-45,47-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,29-24-,33-31-,37-34-,42-39-,46-43- |
| InChIKey | RICGIJPOCZNDIQ-YHPVHCSQNA-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 | CCCCCCCCCCCC(=O)OCC(COC(=O)CC\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 |