| SpectraBase Spectrum ID |
Hoprlp6132F |
| Name |
ADGGA 22:0_20:5_22:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1196.940579550 u |
| Formula |
C73H128O12 |
| InChI |
InChI=1S/C73H128O12/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(74)81-62-64(83-66(75)60-57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)63-82-73-71(69(78)68(77)70(85-73)72(79)80)84-67(76)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,39,42,48,51,64,68-71,73,77-78H,4-8,10-11,13-17,19-20,22-26,28-29,31-38,40-41,43-47,49-50,52-63H2,1-3H3,(H,79,80)/b12-9-,21-18-,30-27-,42-39-,51-48- |
| InChIKey |
RSJYGQJXZMCSGQ-OKEMSBEYNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCCCC)C(O)=O)OC(=O)CCC\C=C/C\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 |
