| SpectraBase Compound ID | 13a7QvZ9Rml |
|---|---|
| InChI | InChI=1S/C37H68O5/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-27-30-36(38)41-34-35(33-40-32-29-26-14-11-8-5-2)42-37(39)31-28-24-12-9-6-3/h15-16,18-19,35H,4-14,17,20-34H2,1-3H3/b16-15-,19-18- |
| InChIKey | NCMDMUJHOHUVQI-GJLVVWLQNA-N |
| Mol Weight | 592.9 g/mol |
| Molecular Formula | C37H68O5 |
| Exact Mass | 592.506675 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5auKMiIsnwm |
|---|---|
| Name | TG O-8:0_8:0_18:2 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 592.506675285 u |
| Formula | C37H68O5 |
| InChI | InChI=1S/C37H68O5/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-27-30-36(38)41-34-35(33-40-32-29-26-14-11-8-5-2)42-37(39)31-28-24-12-9-6-3/h15-16,18-19,35H,4-14,17,20-34H2,1-3H3/b16-15-,19-18- |
| InChIKey | NCMDMUJHOHUVQI-GJLVVWLQNA-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 | CCCCCCCCOCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |