| SpectraBase Spectrum ID |
LfnQO5WgN2c |
| Name |
ADGGA 14:0_14:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
918.643228326 u |
| Formula |
C53H90O12 |
| InChI |
InChI=1S/C53H90O12/c1-4-7-10-13-16-19-22-23-26-27-30-33-36-39-45(54)61-42-44(63-46(55)40-37-34-31-28-24-20-17-14-11-8-5-2)43-62-53-51(49(58)48(57)50(65-53)52(59)60)64-47(56)41-38-35-32-29-25-21-18-15-12-9-6-3/h7,10,16,19,23,26,30,33,44,48-51,53,57-58H,4-6,8-9,11-15,17-18,20-22,24-25,27-29,31-32,34-43H2,1-3H3,(H,59,60)/b10-7-,19-16-,26-23-,33-30- |
| InChIKey |
KFIGBZFDWWQJRM-LYDCXBGDNA-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 |
CCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCCCC)C(O)=O)COC(=O)CC\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 |
