| SpectraBase Spectrum ID |
HgLHWawRlno |
| Name |
ADGGA 18:1_14:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
970.674528455 u |
| Formula |
C57H94O12 |
| InChI |
InChI=1S/C57H94O12/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-51(60)68-55-53(62)52(61)54(56(63)64)69-57(55)66-47-48(67-50(59)44-41-38-35-32-28-21-18-15-12-9-6-3)46-65-49(58)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24-26,29,34,37,48,52-55,57,61-62H,4-7,9-10,12-14,16,19,21-23,27-28,30-33,35-36,38-47H2,1-3H3,(H,63,64)/b11-8-,18-15-,20-17-,25-24-,29-26-,37-34- |
| InChIKey |
VBIJANUOVKGIKW-QSXZOKAGNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=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 |
