| SpectraBase Compound ID | 8B8RXIAhfW9 |
|---|---|
| InChI | InChI=1S/C67H110O12/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(68)75-56-58(77-60(69)54-51-48-45-42-38-21-18-15-12-9-6-3)57-76-67-65(63(72)62(71)64(79-67)66(73)74)78-61(70)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-27,30,32,36,39,44,47,58,62-65,67,71-72H,4-6,8-9,11-15,18,21-23,28-29,31,33-35,37-38,40-43,45-46,48-57H2,1-3H3,(H,73,74)/b10-7-,19-16-,20-17-,26-24-,27-25-,32-30-,39-36-,47-44- |
| InChIKey | YOIBWTAKDOAJDL-QMMCHZPFNA-N |
| Mol Weight | 1107.6 g/mol |
| Molecular Formula | C67H110O12 |
| Exact Mass | 1106.799729 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CewlVKVyFy2 |
|---|---|
| Name | ADGGA 22:2_14:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1106.799728970 u |
| Formula | C67H110O12 |
| InChI | InChI=1S/C67H110O12/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(68)75-56-58(77-60(69)54-51-48-45-42-38-21-18-15-12-9-6-3)57-76-67-65(63(72)62(71)64(79-67)66(73)74)78-61(70)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-27,30,32,36,39,44,47,58,62-65,67,71-72H,4-6,8-9,11-15,18,21-23,28-29,31,33-35,37-38,40-43,45-46,48-57H2,1-3H3,(H,73,74)/b10-7-,19-16-,20-17-,26-24-,27-25-,32-30-,39-36-,47-44- |
| InChIKey | YOIBWTAKDOAJDL-QMMCHZPFNA-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 | CCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)C(O)=O)COC(=O)CC\C=C/C\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 |