| SpectraBase Spectrum ID |
7wUhHuMLS7j |
| Name |
ADGGA 16:1_16:2_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
968.658878390 u |
| Formula |
C57H92O12 |
| InChI |
InChI=1S/C57H92O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(58)65-46-48(67-50(59)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(53(62)52(61)54(69-57)56(63)64)68-51(60)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10-11,14,16,19-21,23-25,28,34,37,48,52-55,57,61-62H,4-6,8-9,12-13,15,17-18,22,26-27,29-33,35-36,38-47H2,1-3H3,(H,63,64)/b10-7-,14-11-,19-16-,23-20-,24-21-,28-25-,37-34- |
| InChIKey |
PWWOLFOPVGJEDB-ROIIBCKRNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
