| SpectraBase Spectrum ID |
769sxyvxXv4 |
| Name |
ADGGA 20:0_22:0_22:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1202.987529743 u |
| Formula |
C73H134O12 |
| InChI |
InChI=1S/C73H134O12/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)60-57-54-51-48-45-42-40-37-34-32-29-26-23-20-17-14-11-8-5-2)63-82-73-71(69(78)68(77)70(85-73)72(79)80)84-67(76)61-58-55-52-49-46-43-39-35-30-27-24-21-18-15-12-9-6-3/h16,19,25,28,64,68-71,73,77-78H,4-15,17-18,20-24,26-27,29-63H2,1-3H3,(H,79,80)/b19-16-,28-25- |
| InChIKey |
YVFZCOXZSXLKJV-LVBVOWIENA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCC)C(O)=O)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
