| SpectraBase Spectrum ID |
K5vgR0LokbC |
| Name |
MGDG 27:0_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
950.778599603 u |
| Formula |
C57H106O10 |
| InChI |
InChI=1S/C57H106O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-52(59)64-48-50(49-65-57-56(63)55(62)54(61)51(47-58)67-57)66-53(60)46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,50-51,54-58,61-63H,3-13,15,17-19,21,23-49H2,1-2H3/b16-14-,22-20- |
| InChIKey |
PIHFVKXWHMSGOS-DYMXKLMANA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
