| SpectraBase Spectrum ID |
6CFLzoSoYrI |
| Name |
DG 18:2_32:8 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.631875800 u |
| Formula |
C53H84O5 |
| InChI |
InChI=1S/C53H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-53(56)58-51(49-54)50-57-52(55)47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-28,30-31,33-34,36,51,54H,3-4,6,8-10,15-16,20,23,26,29,32,35,37-50H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,25-24-,28-27-,31-30-,33-18-,36-34- |
| InChIKey |
NREUDOUDMXALFQ-RVZJCYLANA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
