| SpectraBase Compound ID | 2QDU6fljn91 |
|---|---|
| InChI | InChI=1S/C65H106O12/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(68)76-63-61(70)60(69)62(64(71)72)77-65(63)74-55-56(75-58(67)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3)54-73-57(66)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,31,33,36-37,39,45,48,56,60-63,65,69-70H,4-7,10,13-16,19,22-25,27-30,32,34-35,38,40-44,46-47,49-55H2,1-3H3,(H,71,72)/b11-8-,12-9-,20-17-,21-18-,31-26-,37-33-,39-36-,48-45- |
| InChIKey | JWNOBTMHDPTCEH-VVQRYVNWNA-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 | Ku9y47kwRjS |
|---|---|
| Name | ADGGA 22:0_16:3_18:5 |
| 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/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(68)76-63-61(70)60(69)62(64(71)72)77-65(63)74-55-56(75-58(67)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3)54-73-57(66)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,31,33,36-37,39,45,48,56,60-63,65,69-70H,4-7,10,13-16,19,22-25,27-30,32,34-35,38,40-44,46-47,49-55H2,1-3H3,(H,71,72)/b11-8-,12-9-,20-17-,21-18-,31-26-,37-33-,39-36-,48-45- |
| InChIKey | JWNOBTMHDPTCEH-VVQRYVNWNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |