| SpectraBase Spectrum ID |
15Us5WauWHk |
| Name |
ADGGA 14:1_16:3_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1018.674528455 u |
| Formula |
C61H94O12 |
| InChI |
InChI=1S/C61H94O12/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-35-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-39-37-34-30-23-20-17-14-11-8-5-2)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-40-36-32-21-18-15-12-9-6-3/h7-8,10-11,15-20,24-25,27-28,30-31,33-34,38,41,52,56-59,61,65-66H,4-6,9,12-14,21-23,26,29,32,35-37,39-40,42-51H2,1-3H3,(H,67,68)/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,28-27-,33-31-,34-30-,41-38- |
| InChIKey |
RVIUBKZQOPWRMC-QWVXZCAONA-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 |
CCCC\C=C/CCCCCCCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
