| SpectraBase Spectrum ID |
94yHjomaLqd |
| Name |
MGDG O-25:0_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
888.705434662 u |
| Formula |
C54H96O9 |
| InChI |
InChI=1S/C54H96O9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-60-46-48(47-61-54-53(59)52(58)51(57)49(45-55)63-54)62-50(56)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,29,31,35,37,48-49,51-55,57-59H,3-5,7,9-11,13,15-17,19,21-28,30,32-34,36,38-47H2,1-2H3/b8-6-,14-12-,20-18-,31-29-,37-35- |
| InChIKey |
QVEPHMIEPBJLJK-OZBIJXCTNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCC\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 |
