| SpectraBase Spectrum ID |
KpfdSh3mDbn |
| Name |
ADGGA 12:0_22:2_22:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1080.784078906 u |
| Formula |
C65H108O12 |
| InChI |
InChI=1S/C65H108O12/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-43-39-18-15-12-9-6-3/h7,10,16-17,19-20,23-26,29,31,35,37,56,60-63,65,69-70H,4-6,8-9,11-15,18,21-22,27-28,30,32-34,36,38-55H2,1-3H3,(H,71,72)/b10-7-,19-16-,20-17-,25-23-,26-24-,31-29-,37-35- |
| InChIKey |
MKZKFWHYSPPNRU-IOQYBKJQNA-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 |
CCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
