| SpectraBase Spectrum ID |
EHQLVGdFYg4 |
| Name |
ADGGA 18:5_16:0_16:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
998.705828584 u |
| Formula |
C59H98O12 |
| InChI |
InChI=1S/C59H98O12/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/h7,10,16,19-20,23,25-26,32,35,41,44,50,54-57,59,63-64H,4-6,8-9,11-15,17-18,21-22,24,27-31,33-34,36-40,42-43,45-49H2,1-3H3,(H,65,66)/b10-7-,19-16-,23-20-,26-25-,35-32-,44-41- |
| InChIKey |
XOYPVWGBKFZFFI-YAHVOQJMNA-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 |
CCCCCCCCCCCCCCCC(=O)OC(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)COC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
