| SpectraBase Compound ID | FJLdUWBehLT |
|---|---|
| InChI | InChI=1S/C65H106O12/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-37-33-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27,31,33-34,37,39,42,56,60-63,65,69-70H,4-6,8,11,13-15,17,20,22-24,26,28-30,32,35-36,38,40-41,43-55H2,1-3H3,(H,71,72)/b10-7-,12-9-,19-16-,21-18-,27-25-,34-31-,37-33-,42-39- |
| InChIKey | CYNDSMZIXDZXTB-RLKMQBKHNA-N |
| Mol Weight | 1079.6 g/mol |
| Molecular Formula | C65H106O12 |
| Exact Mass | 1078.768429 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BG3Qa3AuUZX |
|---|---|
| Name | ADGGA 16:3_20:0_20:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1078.768428841 u |
| Formula | C65H106O12 |
| InChI | InChI=1S/C65H106O12/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-37-33-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27,31,33-34,37,39,42,56,60-63,65,69-70H,4-6,8,11,13-15,17,20,22-24,26,28-30,32,35-36,38,40-41,43-55H2,1-3H3,(H,71,72)/b10-7-,12-9-,19-16-,21-18-,27-25-,34-31-,37-33-,42-39- |
| InChIKey | CYNDSMZIXDZXTB-RLKMQBKHNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |