| SpectraBase Compound ID | A91GzqlZYzi |
|---|---|
| InChI | InChI=1S/C34H62O6/c1-4-7-10-13-16-17-18-19-22-24-27-33(36)39-30-31(40-34(37)28-25-21-15-12-9-6-3)29-38-32(35)26-23-20-14-11-8-5-2/h10,13,31H,4-9,11-12,14-30H2,1-3H3/b13-10- |
| InChIKey | RJPMYHNARHMCBD-RAXLEYEMNA-N |
| Mol Weight | 566.9 g/mol |
| Molecular Formula | C34H62O6 |
| Exact Mass | 566.45464 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5rFAU4wCMxN |
|---|---|
| Name | TG 9:0_9:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 566.454639710 u |
| Formula | C34H62O6 |
| InChI | InChI=1S/C34H62O6/c1-4-7-10-13-16-17-18-19-22-24-27-33(36)39-30-31(40-34(37)28-25-21-15-12-9-6-3)29-38-32(35)26-23-20-14-11-8-5-2/h10,13,31H,4-9,11-12,14-30H2,1-3H3/b13-10- |
| InChIKey | RJPMYHNARHMCBD-RAXLEYEMNA-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)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |