| SpectraBase Spectrum ID |
1EDrD1qQuW9 |
| Name |
ADGGA 18:5_12:0_18:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
972.690178519 u |
| Formula |
C57H96O12 |
| InChI |
InChI=1S/C57H96O12/c1-4-7-10-13-16-19-21-23-25-27-29-32-34-37-40-43-49(58)65-46-48(67-50(59)44-41-38-35-31-18-15-12-9-6-3)47-66-57-55(53(62)52(61)54(69-57)56(63)64)68-51(60)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26,30,33,39,42,48,52-55,57,61-62H,4-7,9-10,12-16,18-19,21-23,25,27-29,31-32,34-38,40-41,43-47H2,1-3H3,(H,63,64)/b11-8-,20-17-,26-24-,33-30-,42-39- |
| InChIKey |
IRWYESCQFMIYFT-RSUKTTIRNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)OC(=O)CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
