| SpectraBase Compound ID | KVKTECiaqzC |
|---|---|
| InChI | InChI=1S/C48H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,46,49H,3-13,18-19,24-45H2,1-2H3/b16-14-,17-15-,22-20-,23-21- |
| InChIKey | QAWZPPZWXVQRPV-ZPPAUJSGNA-N |
| Mol Weight | 743.2 g/mol |
| Molecular Formula | C48H86O5 |
| Exact Mass | 742.647526 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | H5xITR5H8lV |
|---|---|
| Name | DG 21:2_24:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 742.647525864 u |
| Formula | C48H86O5 |
| InChI | InChI=1S/C48H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,46,49H,3-13,18-19,24-45H2,1-2H3/b16-14-,17-15-,22-20-,23-21- |
| InChIKey | QAWZPPZWXVQRPV-ZPPAUJSGNA-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/C\C=C/CCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |