| SpectraBase Spectrum ID |
598ATbc6qyN |
| Name |
MGDG O-18:5_28:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
890.627184340 u |
| Formula |
C55H86O9 |
| InChI |
InChI=1S/C55H86O9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(57)63-49(48-62-55-54(60)53(59)52(58)50(46-56)64-55)47-61-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,28-29,33,35,39,41,49-50,52-56,58-60H,3-4,9-10,15-16,21,24,27,30-32,34,36-38,40,42-48H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,29-28-,35-33-,41-39- |
| InChIKey |
UPUIPLXBMSPXEU-CDOCDAIENA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC\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 |
