| SpectraBase Compound ID | 8O4Z4lmASZ2 |
|---|---|
| InChI | InChI=1S/C64H98O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-64(67)69-62(60-65)61-68-63(66)58-56-54-52-50-48-46-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45,47,62,65H,3-4,6,8-9,14-15,20,23,26,29,32,35,38,41,44,46,48-61H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,47-45- |
| InChIKey | SMSOKFDRNHOJQO-ZTQNZWEENA-N |
| Mol Weight | 947.5 g/mol |
| Molecular Formula | C64H98O5 |
| Exact Mass | 946.741426 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 9sCtEy7lEcZ |
|---|---|
| Name | DG 17:2_44:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 946.741426251 u |
| Formula | C64H98O5 |
| InChI | InChI=1S/C64H98O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-64(67)69-62(60-65)61-68-63(66)58-56-54-52-50-48-46-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45,47,62,65H,3-4,6,8-9,14-15,20,23,26,29,32,35,38,41,44,46,48-61H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,47-45- |
| InChIKey | SMSOKFDRNHOJQO-ZTQNZWEENA-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 | CCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |