| SpectraBase Spectrum ID |
9rUXt0bsT1o |
| Name |
ADGGA 22:1_16:3_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1050.737128712 u |
| Formula |
C63H102O12 |
| InChI |
InChI=1S/C63H102O12/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-26,31-32,34-35,40,43,54,58-61,63,67-68H,4-7,10,13-16,19,22-24,27-30,33,36-39,41-42,44-53H2,1-3H3,(H,69,70)/b11-8-,12-9-,20-17-,21-18-,26-25-,34-31-,35-32-,43-40- |
| InChIKey |
PSSGBJUYXKJYCZ-RKXPUELGNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CC\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 |
