| SpectraBase Compound ID | CYq86EDzS4T |
|---|---|
| InChI | InChI=1S/C62H116O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-62(65)67-60(58-63)59-66-61(64)56-54-52-50-48-46-44-18-16-14-12-10-8-6-4-2/h15-18,20-21,60,63H,3-14,19,22-59H2,1-2H3/b17-15-,18-16-,21-20- |
| InChIKey | CRAXWTXGKOHMPE-NGVUZZMQNA-N |
| Mol Weight | 941.6 g/mol |
| Molecular Formula | C62H116O5 |
| Exact Mass | 940.882277 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 75cnehkQGgn |
|---|---|
| Name | DG 17:1_42:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 940.882276830 u |
| Formula | C62H116O5 |
| InChI | InChI=1S/C62H116O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-62(65)67-60(58-63)59-66-61(64)56-54-52-50-48-46-44-18-16-14-12-10-8-6-4-2/h15-18,20-21,60,63H,3-14,19,22-59H2,1-2H3/b17-15-,18-16-,21-20- |
| InChIKey | CRAXWTXGKOHMPE-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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |