| SpectraBase Compound ID | ICur1Vfr98b |
|---|---|
| InChI | InChI=1S/C65H128O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-65(68)70-63(61-66)62-69-64(67)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/h63,66H,3-62H2,1-2H3 |
| InChIKey | VRBWGAFMJKTNCX-UHFFFAOYNA-N |
| Mol Weight | 989.7 g/mol |
| Molecular Formula | C65H128O5 |
| Exact Mass | 988.976177 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JhXDcNHlvmw |
|---|---|
| Name | DG 29:0_33:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 988.976177217 u |
| Formula | C65H128O5 |
| InChI | InChI=1S/C65H128O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-65(68)70-63(61-66)62-69-64(67)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/h63,66H,3-62H2,1-2H3 |
| InChIKey | VRBWGAFMJKTNCX-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |