| SpectraBase Compound ID | 90Usscau2T3 |
|---|---|
| InChI | InChI=1S/C37H66O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-25-27-30-36(39)42-33-34(32-41-35(38)29-26-23-12-9-6-3)43-37(40)31-28-24-14-11-8-5-2/h13,15,17-18,34H,4-12,14,16,19-33H2,1-3H3/b15-13-,18-17- |
| InChIKey | YSWCJGUSDQPXRZ-SAYPXFITNA-N |
| Mol Weight | 606.9 g/mol |
| Molecular Formula | C37H66O6 |
| Exact Mass | 606.48594 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | BlOTbK7sjSG |
|---|---|
| Name | TG 8:0_9:0_17:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 606.485939839 u |
| Formula | C37H66O6 |
| InChI | InChI=1S/C37H66O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-25-27-30-36(39)42-33-34(32-41-35(38)29-26-23-12-9-6-3)43-37(40)31-28-24-14-11-8-5-2/h13,15,17-18,34H,4-12,14,16,19-33H2,1-3H3/b15-13-,18-17- |
| InChIKey | YSWCJGUSDQPXRZ-SAYPXFITNA-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 | CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |