| SpectraBase Compound ID | 3d6Nf5EdPmw |
|---|---|
| InChI | InChI=1S/C59H94O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-15-12-9-6-3)65-59(62)53-50-47-44-41-19-17-14-11-8-5-2/h7,10-11,14,16,18,21-22,24-25,27-28,30-31,33-34,36-37,39-40,56H,4-6,8-9,12-13,15,17,19-20,23,26,29,32,35,38,41-55H2,1-3H3/b10-7-,14-11-,18-16-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39- |
| InChIKey | WETOPJKJIQVRHI-JZIQZRRZNA-N |
| Mol Weight | 899.4 g/mol |
| Molecular Formula | C59H94O6 |
| Exact Mass | 898.705041 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LEEAiMoxHhL |
|---|---|
| Name | TG 9:0_13:1_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 898.705040741 u |
| Formula | C59H94O6 |
| InChI | InChI=1S/C59H94O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-15-12-9-6-3)65-59(62)53-50-47-44-41-19-17-14-11-8-5-2/h7,10-11,14,16,18,21-22,24-25,27-28,30-31,33-34,36-37,39-40,56H,4-6,8-9,12-13,15,17,19-20,23,26,29,32,35,38,41-55H2,1-3H3/b10-7-,14-11-,18-16-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39- |
| InChIKey | WETOPJKJIQVRHI-JZIQZRRZNA-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)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |