| SpectraBase Spectrum ID |
BBmTmRW2cIz |
| Name |
MGDG O-16:3_20:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
760.548934018 u |
| Formula |
C45H76O9 |
| InChI |
InChI=1S/C45H76O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(47)53-39(38-52-45-44(50)43(49)42(48)40(36-46)54-45)37-51-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,23,39-40,42-46,48-50H,3-4,9-10,15-16,20-22,24-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,23-18- |
| InChIKey |
BTMSXRTUVMSCDL-VVPHUCAYNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
