| SpectraBase Spectrum ID |
1exe0xU9LFR |
| Name |
ADGGA 18:0_12:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1026.737128712 u |
| Formula |
C61H102O12 |
| InChI |
InChI=1S/C61H102O12/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-39-35-18-15-12-9-6-3)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,27-28,31,33,38,41,52,56-59,61,65-66H,4-6,8-9,11-15,17-18,20-22,24,26,29-30,32,34-37,39-40,42-51H2,1-3H3,(H,67,68)/b10-7-,19-16-,25-23-,28-27-,33-31-,41-38- |
| InChIKey |
KEQDQJVFOILEPQ-INEYGZODNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
