| SpectraBase Spectrum ID |
65Smu12h6Oq |
| Name |
MGDG O-9:0_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
772.548934018 u |
| Formula |
C46H76O9 |
| InChI |
InChI=1S/C46H76O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-42(48)54-40(38-52-36-34-32-30-10-8-6-4-2)39-53-46-45(51)44(50)43(49)41(37-47)55-46/h5,7,11-12,14-15,17-18,20-21,23-24,26-27,40-41,43-47,49-51H,3-4,6,8-10,13,16,19,22,25,28-39H2,1-2H3/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26- |
| InChIKey |
TZXXRQSGPQOUDS-MQWJUSMANA-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 |
CCCCCCCCCOCC(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 |
