| SpectraBase Spectrum ID |
2GAxq5Sfiwl |
| Name |
ADGGA 18:0_12:0_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
948.690178519 u |
| Formula |
C55H96O12 |
| InChI |
InChI=1S/C55H96O12/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-43-49(58)66-53-51(60)50(59)52(54(61)62)67-55(53)64-45-46(65-48(57)42-39-36-33-29-18-15-12-9-6-3)44-63-47(56)41-38-35-32-30-27-25-22-20-17-14-11-8-5-2/h8,11,17,20,25,27,46,50-53,55,59-60H,4-7,9-10,12-16,18-19,21-24,26,28-45H2,1-3H3,(H,61,62)/b11-8-,20-17-,27-25- |
| InChIKey |
LTEKFODPIMXKES-AAAXEXNWNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCC\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 |
