| SpectraBase Spectrum ID |
Of14oggX2j |
| Name |
MGDG 12:0_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.449948251 u |
| Formula |
C37H64O10 |
| InChI |
InChI=1S/C37H64O10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(40)46-30(29-45-37-36(43)35(42)34(41)31(27-38)47-37)28-44-32(39)25-23-21-19-17-12-10-8-6-4-2/h5,7,11,13,15-16,30-31,34-38,41-43H,3-4,6,8-10,12,14,17-29H2,1-2H3/b7-5-,13-11-,16-15- |
| InChIKey |
FSNMEJQIKMEBHC-DBRBFSQJNA-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 |
CCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
