| SpectraBase Spectrum ID |
K7674Ep9ZOh |
| Name |
DG 38:2_44:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1259.210928183 u |
| Formula |
C85H158O5 |
| InChI |
InChI=1S/C85H158O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-85(88)90-83(81-86)82-89-84(87)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,21-24,27,29,83,86H,3-14,19-20,25-26,28,30-82H2,1-2H3/b17-15-,18-16-,23-21-,24-22-,29-27- |
| InChIKey |
QNDHZWPSPCKDRS-ICGWKWMTNA-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/CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
