| SpectraBase Spectrum ID |
2MCJU8BuIfq |
| Name |
DG 19:1_18:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
628.506675285 u |
| Formula |
C40H68O5 |
| InChI |
InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,25,27,38,41H,3-5,7,9-11,13,15-17,22-24,26,28-37H2,1-2H3/b8-6-,14-12-,20-18-,21-19-,27-25- |
| InChIKey |
QTBGUSHNQAMVGN-YTYVQMALNA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCC\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 |
