SpectraBase Spectrum ID |
I9IJJ9aQeQN |
Name |
MGDG O-21:2_22:2 |
Classification |
Glycerolipids [GL] |
Comments |
Ether-linked monogalactosyldiacylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
862.689784598 u |
Formula |
C52H94O9 |
InChI |
InChI=1S/C52H94O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(54)60-46(45-59-52-51(57)50(56)49(55)47(43-53)61-52)44-58-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22,46-47,49-53,55-57H,3-10,12,15,18,21,23-45H2,1-2H3/b13-11-,16-14-,19-17-,22-20- |
InChIKey |
OELSUYJQNRXDTB-OORQJPOANA-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+Na]+ |
SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |