| SpectraBase Spectrum ID |
5J2dwle59Ou |
| Name |
ADGGA 12:0_14:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
888.596278133 u |
| Formula |
C51H84O12 |
| InChI |
InChI=1S/C51H84O12/c1-4-7-10-13-16-19-21-22-24-26-28-31-34-37-43(52)59-40-42(61-44(53)38-35-32-30-27-23-20-17-14-11-8-5-2)41-60-51-49(47(56)46(55)48(63-51)50(57)58)62-45(54)39-36-33-29-25-18-15-12-9-6-3/h7,10,14,16-17,19,22,24,28,31,42,46-49,51,55-56H,4-6,8-9,11-13,15,18,20-21,23,25-27,29-30,32-41H2,1-3H3,(H,57,58)/b10-7-,17-14-,19-16-,24-22-,31-28- |
| InChIKey |
KKLNXLPKTWJVGK-PZNOYGOSNA-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)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
