| SpectraBase Spectrum ID |
7x2CQJixnYE |
| Name |
MGDG O-20:2_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
762.564584083 u |
| Formula |
C45H78O9 |
| InChI |
InChI=1S/C45H78O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-51-37-39(38-52-45-44(50)43(49)42(48)40(36-46)54-45)53-41(47)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,22,24,39-40,42-46,48-50H,3-5,7,9-10,15-16,19-21,23,25-38H2,1-2H3/b8-6-,13-11-,14-12-,18-17-,24-22- |
| InChIKey |
MJSQMQHYUVOESE-RTGZQJGNNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC\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 |
