| SpectraBase Spectrum ID |
1ewIeTJWuLs |
| Name |
ADGGA 20:1_20:2_20:5 |
| 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/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(70)77-58-60(79-62(71)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)59-78-69-67(65(74)64(73)66(81-69)68(75)76)80-63(72)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,16-17,19-20,25-30,34,37,43,46,60,64-67,69,73-74H,4-6,8-9,11-15,18,21-24,31-33,35-36,38-42,44-45,47-59H2,1-3H3,(H,75,76)/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,37-34-,46-43- |
| InChIKey |
XDGSHKYMMGOQKK-VNBMKEFBNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
