| SpectraBase Compound ID | CjoC6CjF4mF |
|---|---|
| InChI | InChI=1S/C60H112O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-60(63)65-58(56-61)57-64-59(62)54-52-50-48-46-44-42-18-16-14-12-10-8-6-4-2/h15-18,20-21,58,61H,3-14,19,22-57H2,1-2H3/b17-15-,18-16-,21-20- |
| InChIKey | QAOIDODUCVQHAK-NGVUZZMQNA-N |
| Mol Weight | 913.6 g/mol |
| Molecular Formula | C60H112O5 |
| Exact Mass | 912.850977 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BKoXo59kD3G |
|---|---|
| Name | DG 17:1_40:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 912.850976701 u |
| Formula | C60H112O5 |
| InChI | InChI=1S/C60H112O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-60(63)65-58(56-61)57-64-59(62)54-52-50-48-46-44-42-18-16-14-12-10-8-6-4-2/h15-18,20-21,58,61H,3-14,19,22-57H2,1-2H3/b17-15-,18-16-,21-20- |
| InChIKey | QAOIDODUCVQHAK-NGVUZZMQNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |