| SpectraBase Spectrum ID |
HmpvdWaAlJ5 |
| Name |
MGDG O-21:2_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.580234147 u |
| Formula |
C48H80O9 |
| InChI |
InChI=1S/C48H80O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-54-40-42(41-55-48-47(53)46(52)45(51)43(39-49)57-48)56-44(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-20,23,27,29,33,35,42-43,45-49,51-53H,3-5,7,9-11,16-17,21-22,24-26,28,30-32,34,36-41H2,1-2H3/b8-6-,14-12-,15-13-,20-19-,23-18-,29-27-,35-33- |
| InChIKey |
BQHNJZZBQFVBAM-HHNLOYGYNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)C\C=C/C\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 |
