| SpectraBase Spectrum ID |
FOBD5dNdW1L |
| Name |
ADGGA 18:0_18:5_22:1 |
| 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/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-35-38-41-44-47-50-53-59(68)75-56-58(77-60(69)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2)57-76-67-65(63(72)62(71)64(79-67)66(73)74)78-61(70)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-26,28,32,39,42,48,51,58,62-65,67,71-72H,4-7,9-10,12-16,18-19,21-24,27,29-31,33-38,40-41,43-47,49-50,52-57H2,1-3H3,(H,73,74)/b11-8-,20-17-,28-25-,32-26-,42-39-,51-48- |
| InChIKey |
BMSAHBUEBIHIDQ-JFRYFCJZNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)C\C=C/C\C=C/C\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 |
