| SpectraBase Spectrum ID |
H1tlMLKvDuB |
| Name |
DG O-13:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
504.417860279 u |
| Formula |
C32H56O4 |
| InChI |
InChI=1S/C32H56O4/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(34)36-31(29-33)30-35-28-26-24-22-20-18-14-12-10-8-6-4-2/h5,7,11,13,16-17,21,23,31,33H,3-4,6,8-10,12,14-15,18-20,22,24-30H2,1-2H3/b7-5-,13-11-,17-16-,23-21- |
| InChIKey |
KMQYRNAVLCPKPL-RNNCBYFWNA-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 |
CCCCCCCCCCCCCOCC(CO)OC(=O)CC\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 |
