| SpectraBase Spectrum ID |
7W5Vld4C7fP |
| Name |
ADGGA 16:4_14:0_14:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
918.643228326 u |
| Formula |
C53H90O12 |
| InChI |
InChI=1S/C53H90O12/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(56)64-51-49(58)48(57)50(52(59)60)65-53(51)62-43-44(63-46(55)40-37-34-31-28-25-21-18-15-12-9-6-3)42-61-45(54)39-36-33-30-27-24-20-17-14-11-8-5-2/h7,10,16,19,23,26,32,35,44,48-51,53,57-58H,4-6,8-9,11-15,17-18,20-22,24-25,27-31,33-34,36-43H2,1-3H3,(H,59,60)/b10-7-,19-16-,26-23-,35-32- |
| InChIKey |
MGTUKWBUPYKVOI-GXWXLBNINA-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 |
CCCCCCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)OC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
