| SpectraBase Spectrum ID |
2ymNs2kR5H6 |
| Name |
ADGGA 20:3_14:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
996.690178519 u |
| Formula |
C59H96O12 |
| InChI |
InChI=1S/C59H96O12/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-53(62)70-57-55(64)54(63)56(58(65)66)71-59(57)68-49-50(69-52(61)46-43-40-37-34-30-21-18-15-12-9-6-3)48-67-51(60)45-42-39-36-33-31-28-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-25,28,31,36,39,50,54-57,59,63-64H,4-6,9,12-15,18,21-23,26-27,29-30,32-35,37-38,40-49H2,1-3H3,(H,65,66)/b10-7-,11-8-,19-16-,20-17-,25-24-,31-28-,39-36- |
| InChIKey |
KGYBATAUMUMGQS-DXLIHKHANA-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 |
CCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CC\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 |
