| SpectraBase Spectrum ID |
5kLWyQ8IVXU |
| Name |
ADGGA 20:0_20:5_22:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1166.893629356 u |
| Formula |
C71H122O12 |
| InChI |
InChI=1S/C71H122O12/c1-4-7-10-13-16-19-22-25-28-31-32-35-36-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-26,28-29,37,40,46,49,62,66-69,71,75-76H,4-7,9-10,12-16,18-19,21-24,27,30-36,38-39,41-45,47-48,50-61H2,1-3H3,(H,77,78)/b11-8-,20-17-,28-25-,29-26-,40-37-,49-46- |
| InChIKey |
DHPFCMZPMGPHDC-PRXHUYASNA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\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 |
