| SpectraBase Spectrum ID |
wSB5FBxeM2 |
| Name |
MGDG O-25:0_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
996.799335049 u |
| Formula |
C62H108O9 |
| InChI |
InChI=1S/C62H108O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-58(64)70-56(55-69-62-61(67)60(66)59(65)57(53-63)71-62)54-68-52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,33,35,39,41,56-57,59-63,65-67H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30-32,34,36-38,40,42-55H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,29-28-,35-33-,41-39- |
| InChIKey |
UQDDBUKKCFMSMC-OEUMDSCPNA-N |
| Ion Polarity |
N |
| 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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC\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 |
