| SpectraBase Spectrum ID |
5Hr97oQpvCb |
| Name |
ADGGA 16:4_16:0_18:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
998.705828584 u |
| Formula |
C59H98O12 |
| InChI |
InChI=1S/C59H98O12/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-51(60)67-48-50(69-52(61)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)49-68-59-57(55(64)54(63)56(71-59)58(65)66)70-53(62)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h9,12,16,18-19,21,25-26,28,32,38,41,50,54-57,59,63-64H,4-8,10-11,13-15,17,20,22-24,27,29-31,33-37,39-40,42-49H2,1-3H3,(H,65,66)/b12-9-,19-16-,21-18-,26-25-,32-28-,41-38- |
| InChIKey |
DSHSLBUSWQNKKF-JEYMPEPDNA-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 |
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
