| SpectraBase Spectrum ID |
KIvCpjfqI14 |
| Name |
ADGGA 18:2_16:2_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
994.674528455 u |
| Formula |
C59H94O12 |
| InChI |
InChI=1S/C59H94O12/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(62)70-57-55(64)54(63)56(58(65)66)71-59(57)68-49-50(69-52(61)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)48-67-51(60)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h8,11-12,15-17,19-21,24-27,30,36,39,50,54-57,59,63-64H,4-7,9-10,13-14,18,22-23,28-29,31-35,37-38,40-49H2,1-3H3,(H,65,66)/b11-8-,15-12-,19-16-,20-17-,24-21-,26-25-,30-27-,39-36- |
| InChIKey |
NVDWVJNHIYRYLQ-WMPRMOKINA-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 |
CCCCC\C=C/C\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/C\C=C/CCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
