| SpectraBase Spectrum ID |
EsIGw4YA1fu |
| Name |
ADGGA 18:5_22:3_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1156.815379034 u |
| Formula |
C71H112O12 |
| InChI |
InChI=1S/C71H112O12/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-40-36-27-24-21-18-15-12-9-6-3/h9,12,16-21,25-29,32-36,44,47,53,56,62,66-69,71,75-76H,4-8,10-11,13-15,22-24,30-31,37-43,45-46,48-52,54-55,57-61H2,1-3H3,(H,77,78)/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,47-44-,56-53- |
| InChIKey |
BSIWYMBWQSWLCN-RFDABBOONA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=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)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
