| SpectraBase Compound ID | KSweKBpZQrS |
|---|---|
| InChI | InChI=1S/C40H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,38,41H,3-11,16-17,22-37H2,1-2H3/b14-12-,15-13-,20-18-,21-19- |
| InChIKey | HZMDNDPLMSRHBA-QYCRHRGJNA-N |
| Mol Weight | 631.0 g/mol |
| Molecular Formula | C40H70O5 |
| Exact Mass | 630.522325 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Iq40ni2wzYP |
|---|---|
| Name | DG 18:2_19:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 630.522325349 u |
| Formula | C40H70O5 |
| InChI | InChI=1S/C40H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,38,41H,3-11,16-17,22-37H2,1-2H3/b14-12-,15-13-,20-18-,21-19- |
| InChIKey | HZMDNDPLMSRHBA-QYCRHRGJNA-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 | CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |