| SpectraBase Spectrum ID |
BQWF47poa6e |
| Name |
ADGGA 18:5_12:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
936.596278133 u |
| Formula |
C55H84O12 |
| InChI |
InChI=1S/C55H84O12/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-43-49(58)66-53-51(60)50(59)52(54(61)62)67-55(53)64-45-46(65-48(57)42-39-36-33-29-18-15-12-9-6-3)44-63-47(56)41-38-35-32-30-27-25-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,31-32,35,37,40,46,50-53,55,59-60H,4-6,9,12-15,18,21-22,26,29-30,33-34,36,38-39,41-45H2,1-3H3,(H,61,62)/b10-7-,11-8-,19-16-,20-17-,24-23-,27-25-,31-28-,35-32-,40-37- |
| InChIKey |
IEHPEUHEPDWMLK-MCXMLJAHNA-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 |
CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CC\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 |
