| SpectraBase Spectrum ID |
6tf7HcwLUAw |
| Name |
ADGGA 18:5_20:0_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1110.831029099 u |
| Formula |
C67H114O12 |
| InChI |
InChI=1S/C67H114O12/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(68)75-56-58(77-60(69)54-51-48-45-42-39-37-34-31-29-26-23-20-17-14-11-8-5-2)57-76-67-65(63(72)62(71)64(79-67)66(73)74)78-61(70)55-52-49-46-43-40-36-32-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,32,40,43,49,52,58,62-65,67,71-72H,4-8,10-11,13-17,19-20,22-24,26,29-31,33-39,41-42,44-48,50-51,53-57H2,1-3H3,(H,73,74)/b12-9-,21-18-,28-25-,32-27-,43-40-,52-49- |
| InChIKey |
ICQWOOFGHBVLEV-CXSFDKBZNA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
