| SpectraBase Compound ID | BMsmqkFmSgC |
|---|---|
| InChI | InChI=1S/C67H106O12/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(70)78-65-63(72)62(71)64(66(73)74)79-67(65)76-57-58(77-60(69)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3)56-75-59(68)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30,32-33,36-37,40-41,44,58,62-65,67,71-72H,4-6,9,12-15,18,21-24,29,31,34-35,38-39,42-43,45-57H2,1-3H3,(H,73,74)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-30-,36-33-,40-37-,44-41- |
| InChIKey | IVTNCRSBRHINGG-OXKGSAEQNA-N |
| Mol Weight | 1103.6 g/mol |
| Molecular Formula | C67H106O12 |
| Exact Mass | 1102.768429 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CLmCIUY7HKN |
|---|---|
| Name | ADGGA 22:5_16:0_20:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1102.768428841 u |
| Formula | C67H106O12 |
| InChI | InChI=1S/C67H106O12/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(70)78-65-63(72)62(71)64(66(73)74)79-67(65)76-57-58(77-60(69)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3)56-75-59(68)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30,32-33,36-37,40-41,44,58,62-65,67,71-72H,4-6,9,12-15,18,21-24,29,31,34-35,38-39,42-43,45-57H2,1-3H3,(H,73,74)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-30-,36-33-,40-37-,44-41- |
| InChIKey | IVTNCRSBRHINGG-OXKGSAEQNA-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 | CCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCC\C=C/C\C=C/C\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 |