| SpectraBase Compound ID | LMgNEY3X9XT |
|---|---|
| InChI | InChI=1S/C42H78O6/c1-4-7-10-13-16-18-20-21-23-24-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-15-12-9-6-3)48-42(45)36-33-30-27-25-22-19-17-14-11-8-5-2/h14,17,39H,4-13,15-16,18-38H2,1-3H3/b17-14- |
| InChIKey | RXALXLOCWACZPQ-VKAVYKQENA-N |
| Mol Weight | 679.1 g/mol |
| Molecular Formula | C42H78O6 |
| Exact Mass | 678.57984 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5ICD8HW50te |
|---|---|
| Name | TG 9:0_14:1_16:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 678.579840226 u |
| Formula | C42H78O6 |
| InChI | InChI=1S/C42H78O6/c1-4-7-10-13-16-18-20-21-23-24-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-15-12-9-6-3)48-42(45)36-33-30-27-25-22-19-17-14-11-8-5-2/h14,17,39H,4-13,15-16,18-38H2,1-3H3/b17-14- |
| InChIKey | RXALXLOCWACZPQ-VKAVYKQENA-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 | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |