| SpectraBase Spectrum ID |
DwqvkAKq1qG |
| Name |
ADGGA 20:3_16:4_18:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1044.690178519 u |
| Formula |
C63H96O12 |
| InChI |
InChI=1S/C63H96O12/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-27,29,31,34-35,37,41,44,54,58-61,63,67-68H,4-6,13-15,22-24,28,30,32-33,36,38-40,42-43,45-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,29-26-,35-31-,37-34-,44-41- |
| InChIKey |
MOUVKZWCIDMJIE-RECLRRCQNA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
