| SpectraBase Spectrum ID |
5CQNvSUPs71 |
| Name |
ADGGA 14:0_12:0_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
944.658878390 u |
| Formula |
C55H92O12 |
| InChI |
InChI=1S/C55H92O12/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-32-35-38-41-47(56)63-44-46(65-48(57)42-39-36-33-29-18-15-12-9-6-3)45-64-55-53(51(60)50(59)52(67-55)54(61)62)66-49(58)43-40-37-34-31-27-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,30,32,46,50-53,55,59-60H,4-6,8-9,11-15,17-18,20-21,24,27-29,31,33-45H2,1-3H3,(H,61,62)/b10-7-,19-16-,23-22-,26-25-,32-30- |
| InChIKey |
NVWKIWYABCEISS-KADYYZGCNA-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)OC1C(OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
