| SpectraBase Spectrum ID |
Ipfs3O7whz |
| Name |
ADGGA 22:3_18:3_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1128.784078906 u |
| Formula |
C69H108O12 |
| InChI |
InChI=1S/C69H108O12/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(72)80-67-65(74)64(73)66(68(75)76)81-69(67)78-59-60(79-62(71)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)58-77-61(70)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-29,31,33-35,37,43,46,60,64-67,69,73-74H,4-7,10,13-15,22-24,30,32,36,38-42,44-45,47-59H2,1-3H3,(H,75,76)/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,46-43- |
| InChIKey |
IHYKLJRCHUXINT-MWCKQUARNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC1C(OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |
