| SpectraBase Compound ID | 8h5xcqK7kna |
|---|---|
| InChI | InChI=1S/C65H100O12/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-38-35-31-26-23-20-17-14-11-8-5-2)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/h7-8,10-12,15-17,19-21,24-27,29-31,34,36,42,45,56,60-63,65,69-70H,4-6,9,13-14,18,22-23,28,32-33,35,37-41,43-44,46-55H2,1-3H3,(H,71,72)/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,30-29-,31-26-,36-34-,45-42- |
| InChIKey | DJILPGNLGYFVMG-JDHWLNDPNA-N |
| Mol Weight | 1073.5 g/mol |
| Molecular Formula | C65H100O12 |
| Exact Mass | 1072.721479 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FrB2q21nTIL |
|---|---|
| Name | ADGGA 16:2_18:3_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1072.721478648 u |
| Formula | C65H100O12 |
| InChI | InChI=1S/C65H100O12/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-38-35-31-26-23-20-17-14-11-8-5-2)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/h7-8,10-12,15-17,19-21,24-27,29-31,34,36,42,45,56,60-63,65,69-70H,4-6,9,13-14,18,22-23,28,32-33,35,37-41,43-44,46-55H2,1-3H3,(H,71,72)/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,30-29-,31-26-,36-34-,45-42- |
| InChIKey | DJILPGNLGYFVMG-JDHWLNDPNA-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 | CCC\C=C/C\C=C/CCCCCCCC(=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)CCCCCCC\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 |