| SpectraBase Compound ID | HO3QLhPDB3N |
|---|---|
| InChI | InChI=1S/C67H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-67(70)72-65(63-68)64-71-66(69)61-59-57-55-53-51-49-47-45-43-41-39-37-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33-34,38,40,44,46,65,68H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,35-37,39,41-43,45,47-64H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,34-33-,40-38-,46-44- |
| InChIKey | HJAKRWBVENEELO-UJXYOUPQNA-N |
| Mol Weight | 1001.7 g/mol |
| Molecular Formula | C67H116O5 |
| Exact Mass | 1000.882277 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BQDlXMVqsMW |
|---|---|
| Name | DG 30:0_34:8 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1000.882276830 u |
| Formula | C67H116O5 |
| InChI | InChI=1S/C67H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-67(70)72-65(63-68)64-71-66(69)61-59-57-55-53-51-49-47-45-43-41-39-37-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33-34,38,40,44,46,65,68H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,35-37,39,41-43,45,47-64H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,34-33-,40-38-,46-44- |
| InChIKey | HJAKRWBVENEELO-UJXYOUPQNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC\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 |