| SpectraBase Spectrum ID |
3kplMbeGgLM |
| Name |
ADGGA 22:1_18:5_20:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1134.831029099 u |
| Formula |
C69H114O12 |
| InChI |
InChI=1S/C69H114O12/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(72)80-67-65(74)64(73)66(68(75)76)81-69(67)78-59-60(79-62(71)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)58-77-61(70)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,34,41,44,50,53,60,64-67,69,73-74H,4-8,10-11,13-16,19,22-24,30-33,35-40,42-43,45-49,51-52,54-59H2,1-3H3,(H,75,76)/b12-9-,20-17-,21-18-,28-25-,29-26-,34-27-,44-41-,53-50- |
| InChIKey |
ADKHYLRGWIICIX-IVZZQWAJNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)C\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 |
