| SpectraBase Spectrum ID |
5Hi70PTCz73 |
| Name |
ADGGA 12:0_16:4_18:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
938.611928197 u |
| Formula |
C55H86O12 |
| InChI |
InChI=1S/C55H86O12/c1-4-7-10-13-16-19-21-23-24-26-27-30-32-35-38-41-47(56)63-44-46(65-48(57)42-39-36-34-31-28-25-22-20-17-14-11-8-5-2)45-64-55-53(51(60)50(59)52(67-55)54(61)62)66-49(58)43-40-37-33-29-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,23-25,27-28,30,34,36,46,50-53,55,59-60H,4-6,9,12-15,18,21-22,26,29,31-33,35,37-45H2,1-3H3,(H,61,62)/b10-7-,11-8-,19-16-,20-17-,24-23-,28-25-,30-27-,36-34- |
| InChIKey |
AZUHTNYBQPIMLR-FRYIYDCUNA-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)OC1C(OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\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 |
