| SpectraBase Spectrum ID |
3wf2R13xhSK |
| Name |
MGDG O-16:3_14:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
682.501983825 u |
| Formula |
C39H70O9 |
| InChI |
InChI=1S/C39H70O9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-45-31-33(32-46-39-38(44)37(43)36(42)34(30-40)48-39)47-35(41)28-26-24-22-20-18-14-12-10-8-6-4-2/h5,7,11,13,16-17,33-34,36-40,42-44H,3-4,6,8-10,12,14-15,18-32H2,1-2H3/b7-5-,13-11-,17-16- |
| InChIKey |
VYSSJIXRLYBHDD-YYPVPKODNA-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 |
CCCCCCCCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
