| SpectraBase Spectrum ID |
yTQTJ1gZe |
| Name |
MGDG 16:0_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
796.606448895 u |
| Formula |
C46H84O10 |
| InChI |
InChI=1S/C46H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-42(49)55-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)37-53-41(48)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,39-40,43-47,50-52H,3-12,14,16-17,20-38H2,1-2H3/b15-13-,19-18- |
| InChIKey |
GKUIABPPWFESMG-WITMPDRSNA-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 |
CCCCCCCCCCCCCCCC(=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 |
