SpectraBase Spectrum ID |
6qqdR67Sj82 |
Name |
MGDG 14:1_24:2 |
Classification |
Glycerolipids [GL] |
Comments |
Monogalactosyldiacylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
808.606448895 u |
Formula |
C47H84O10 |
InChI |
InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,15-16,18-19,40-41,44-48,51-53H,3-9,11,13-14,17,20-39H2,1-2H3/b12-10-,16-15-,19-18- |
InChIKey |
LFMUCBAWSKSJJH-MLVGEXJWNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/CCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |