| SpectraBase Compound ID | Kx64nWW8yfk |
|---|---|
| InChI | InChI=1S/C67H108O6/c1-4-7-10-13-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-15-12-9-6-3)73-67(70)61-58-55-52-50-48-46-43-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24-25,27-28,30-31,33-34,36-37,39-40,42-44,47,49,64H,4-6,8-9,11-15,17,19-21,23,26,29,32,35,38,41,45-46,48,50-63H2,1-3H3/b10-7-,18-16-,24-22-,28-27-,31-30-,34-33-,37-36-,40-39-,43-25-,44-42-,49-47- |
| InChIKey | YDELMPSZLCKQRX-YPWHJSNFNA-N |
| Mol Weight | 1009.6 g/mol |
| Molecular Formula | C67H108O6 |
| Exact Mass | 1008.814591 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7LP6uy0mf2k |
|---|---|
| Name | TG 9:0_19:1_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1008.814591192 u |
| Formula | C67H108O6 |
| InChI | InChI=1S/C67H108O6/c1-4-7-10-13-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-15-12-9-6-3)73-67(70)61-58-55-52-50-48-46-43-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24-25,27-28,30-31,33-34,36-37,39-40,42-44,47,49,64H,4-6,8-9,11-15,17,19-21,23,26,29,32,35,38,41,45-46,48,50-63H2,1-3H3/b10-7-,18-16-,24-22-,28-27-,31-30-,34-33-,37-36-,40-39-,43-25-,44-42-,49-47- |
| InChIKey | YDELMPSZLCKQRX-YPWHJSNFNA-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+Na]+ |
| SMILES | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |