| SpectraBase Compound ID | 1JTZLDxQJ3o |
|---|---|
| InChI | InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-29,31-34,39,42,48,51,59H,4-6,8,11,13-15,17,22,24,26,30,35-38,40-41,43-47,49-50,52-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,32-31-,33-27-,34-29-,42-39-,51-48- |
| InChIKey | YUWRTQKJPPKKCF-FPTFHTOTNA-N |
| Mol Weight | 939.5 g/mol |
| Molecular Formula | C62H98O6 |
| Exact Mass | 938.736341 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ed5OqGRBY1X |
|---|---|
| Name | TG 18:5_19:2_22:4 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 938.736340870 u |
| Formula | C62H98O6 |
| InChI | InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-29,31-34,39,42,48,51,59H,4-6,8,11,13-15,17,22,24,26,30,35-38,40-41,43-47,49-50,52-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,32-31-,33-27-,34-29-,42-39-,51-48- |
| InChIKey | YUWRTQKJPPKKCF-FPTFHTOTNA-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 | CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=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 |