| SpectraBase Spectrum ID |
5gxCBkw4i9B |
| Name |
ADGGA 18:0_20:5_22:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1140.877979292 u |
| Formula |
C69H120O12 |
| InChI |
InChI=1S/C69H120O12/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-37-40-43-46-49-52-55-61(70)77-58-60(79-62(71)56-53-50-47-44-41-39-36-32-29-26-23-20-17-14-11-8-5-2)59-78-69-67(65(74)64(73)66(81-69)68(75)76)80-63(72)57-54-51-48-45-42-38-34-27-24-21-18-15-12-9-6-3/h8,11,17,20,26,29,36,39,44,47,60,64-67,69,73-74H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-43,45-46,48-59H2,1-3H3,(H,75,76)/b11-8-,20-17-,29-26-,39-36-,47-44- |
| InChIKey |
ZFHOAFDSPUTHKB-BOBIQYTGNA-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)OCC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCC)C(O)=O)OC(=O)CCC\C=C/C\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 |
