| SpectraBase Spectrum ID |
4dB8fdYc0LC |
| Name |
ADGGA 16:2_20:5_22:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1104.784078906 u |
| Formula |
C67H108O12 |
| InChI |
InChI=1S/C67H108O12/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-38-41-44-47-50-53-59(68)75-56-58(77-60(69)54-51-48-45-42-40-37-34-31-28-26-23-20-17-14-11-8-5-2)57-76-67-65(63(72)62(71)64(79-67)66(73)74)78-61(70)55-52-49-46-43-39-35-24-21-18-15-12-9-6-3/h8,11-12,15-17,19-21,24-28,34,37,42,45,58,62-65,67,71-72H,4-7,9-10,13-14,18,22-23,29-33,35-36,38-41,43-44,46-57H2,1-3H3,(H,73,74)/b11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,37-34-,45-42- |
| InChIKey |
GVWYETREXFUBIO-AGBGUXAJNA-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-H]- |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCC\C=C/C\C=C/CCC)C(O)=O)OC(=O)CCC\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 |
