| SpectraBase Spectrum ID |
5ethS7TXLYS |
| Name |
MGDG 9:0_20:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
680.449948251 u |
| Formula |
C38H64O10 |
| InChI |
InChI=1S/C38H64O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(41)47-31(29-45-33(40)26-24-22-10-8-6-4-2)30-46-38-37(44)36(43)35(42)32(28-39)48-38/h5,7,11-12,14-15,17-18,31-32,35-39,42-44H,3-4,6,8-10,13,16,19-30H2,1-2H3/b7-5-,12-11-,15-14-,18-17- |
| InChIKey |
RQKNOFLJIYJRFB-XWVIRPHINA-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+HCOO]- |
| SMILES |
CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\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 |
