| SpectraBase Compound ID | 4WvOr9CiX4S |
|---|---|
| InChI | InChI=1S/C38H68O6/c1-4-7-10-13-16-18-20-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-15-12-9-6-3)44-38(41)32-29-26-23-21-19-17-14-11-8-5-2/h10-11,13-14,35H,4-9,12,15-34H2,1-3H3/b13-10-,14-11- |
| InChIKey | AFGURXKNJOEADM-WGYBXSNTNA-N |
| Mol Weight | 621.0 g/mol |
| Molecular Formula | C38H68O6 |
| Exact Mass | 620.50159 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2OwH9jrRvoJ |
|---|---|
| Name | TG 9:0_13:1_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 620.501589904 u |
| Formula | C38H68O6 |
| InChI | InChI=1S/C38H68O6/c1-4-7-10-13-16-18-20-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-15-12-9-6-3)44-38(41)32-29-26-23-21-19-17-14-11-8-5-2/h10-11,13-14,35H,4-9,12,15-34H2,1-3H3/b13-10-,14-11- |
| InChIKey | AFGURXKNJOEADM-WGYBXSNTNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |