| SpectraBase Spectrum ID |
2xftPsqIs3R |
| Name |
ADGGA 22:3_14:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1022.705828584 u |
| Formula |
C61H98O12 |
| InChI |
InChI=1S/C61H98O12/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-37-40-43-46-49-55(64)72-59-57(66)56(65)58(60(67)68)73-61(59)70-51-52(71-54(63)48-45-42-39-36-32-21-18-15-12-9-6-3)50-69-53(62)47-44-41-38-35-33-30-23-20-17-14-11-8-5-2/h8,11,15-20,24-25,27-28,30,33,38,41,52,56-59,61,65-66H,4-7,9-10,12-14,21-23,26,29,31-32,34-37,39-40,42-51H2,1-3H3,(H,67,68)/b11-8-,18-15-,19-16-,20-17-,25-24-,28-27-,33-30-,41-38- |
| InChIKey |
VQGIAFPMYWEZFU-QCKYAPAHNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
