| SpectraBase Compound ID | IwnsYr2w6b3 |
|---|---|
| InChI | InChI=1S/C65H102O12/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/h7,9-10,12,16,18-19,21,25,27,29-30,33,35,37-38,43-44,46-47,56,60-63,65,69-70H,4-6,8,11,13-15,17,20,22-24,26,28,31-32,34,36,39-42,45,48-55H2,1-3H3,(H,71,72)/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,37-33-,38-35-,46-43-,47-44- |
| InChIKey | RFAOJTUZWMZLQZ-JTXFMTPPNA-N |
| Mol Weight | 1075.5 g/mol |
| Molecular Formula | C65H102O12 |
| Exact Mass | 1074.737129 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HxVzA2WjLgT |
|---|---|
| Name | ADGGA 22:6_16:4_18:0 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1074.737128712 u |
| Formula | C65H102O12 |
| InChI | InChI=1S/C65H102O12/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/h7,9-10,12,16,18-19,21,25,27,29-30,33,35,37-38,43-44,46-47,56,60-63,65,69-70H,4-6,8,11,13-15,17,20,22-24,26,28,31-32,34,36,39-42,45,48-55H2,1-3H3,(H,71,72)/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,37-33-,38-35-,46-43-,47-44- |
| InChIKey | RFAOJTUZWMZLQZ-JTXFMTPPNA-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)OC(=O)CC\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 |