| SpectraBase Spectrum ID |
6wsmCK2xYW9 |
| Name |
MGDG 14:1_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
696.481248380 u |
| Formula |
C39H68O10 |
| InChI |
InChI=1S/C39H68O10/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(42)48-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-17-14-12-10-8-6-4-2/h7,9-10,12-13,15,32-33,36-40,43-45H,3-6,8,11,14,16-31H2,1-2H3/b9-7-,12-10-,15-13- |
| InChIKey |
QVSXOHOIHVWYRJ-QEDRVWHJNA-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 |
CCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
