| SpectraBase Spectrum ID |
179ZJNPj0yb |
| Name |
DGDG O-28:7_26:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1166.820858337 u |
| Formula |
C69H114O14 |
| InChI |
InChI=1S/C69H114O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-78-55-58(56-79-68-67(77)65(75)63(73)60(83-68)57-80-69-66(76)64(74)62(72)59(54-70)82-69)81-61(71)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,28-30,32-33,35,39,41,58-60,62-70,72-77H,3-4,6,8-10,12,14-15,20-21,26-27,31,34,36-38,40,42-57H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,29-28-,32-30-,35-33-,41-39- |
| InChIKey |
ITZUWIAUPYKNEM-WGCKBYEENA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
