| SpectraBase Spectrum ID |
5i3xWewqdpt |
| Name |
ADGGA 16:4_22:6_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1118.705828584 u |
| Formula |
C69H98O12 |
| InChI |
InChI=1S/C69H98O12/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(70)77-58-60(79-62(71)56-53-50-47-44-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2)59-78-69-67(65(74)64(73)66(81-69)68(75)76)80-63(72)57-54-51-48-45-41-37-24-21-18-15-12-9-6-3/h7-12,16-21,25-28,31-34,37-42,46-51,60,64-67,69,73-74H,4-6,13-15,22-24,29-30,35-36,43-45,52-59H2,1-3H3,(H,75,76)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,34-32-,40-38-,41-37-,42-39-,49-46-,50-47-,51-48- |
| InChIKey |
IYXJXCXOPFKNCV-UQZLPELRNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(C(O)C1O)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
