| SpectraBase Spectrum ID |
KupENdJVO0c |
| Name |
ADGGA 22:0_14:1_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1054.768428841 u |
| Formula |
C63H106O12 |
| InChI |
InChI=1S/C63H106O12/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-34-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,30,35,37,43,46,54,58-61,63,67-68H,4-7,9-10,12-14,16,19,21-24,26-29,31-34,36,38-42,44-45,47-53H2,1-3H3,(H,69,70)/b11-8-,18-15-,20-17-,30-25-,37-35-,46-43- |
| InChIKey |
ASYXPAOQAYPSTQ-SWJXKNMONA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
