| SpectraBase Spectrum ID |
HBE3Vm0FNy7 |
| Name |
ADGGA 22:0_16:1_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1110.831029099 u |
| Formula |
C67H114O12 |
| InChI |
InChI=1S/C67H114O12/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(70)78-65-63(72)62(71)64(66(73)74)79-67(65)76-57-58(77-60(69)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3)56-75-59(68)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,28,33,36,41,44,58,62-65,67,71-72H,4-7,9-10,12-16,18-19,22-23,25,27,29-32,34-35,37-40,42-43,45-57H2,1-3H3,(H,73,74)/b11-8-,20-17-,24-21-,28-26-,36-33-,44-41- |
| InChIKey |
AOKUMVSCPHOTJE-PNPYJGLKNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
