| SpectraBase Compound ID | nrjn9oHut8 |
|---|---|
| InChI | InChI=1S/C67H110O12/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/h8-9,11-12,17-18,20-21,26,28,33,35-36,39,41,44,58,62-65,67,71-72H,4-7,10,13-16,19,22-25,27,29-32,34,37-38,40,42-43,45-57H2,1-3H3,(H,73,74)/b11-8-,12-9-,20-17-,21-18-,28-26-,36-33-,39-35-,44-41- |
| InChIKey | NXTNCVMBDOJNDA-KDQLWSBENA-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 | 4cxIlgstn3P |
|---|---|
| Name | ADGGA 22:0_16:3_20:5 |
| 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/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(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/h8-9,11-12,17-18,20-21,26,28,33,35-36,39,41,44,58,62-65,67,71-72H,4-7,10,13-16,19,22-25,27,29-32,34,37-38,40,42-43,45-57H2,1-3H3,(H,73,74)/b11-8-,12-9-,20-17-,21-18-,28-26-,36-33-,39-35-,44-41- |
| InChIKey | NXTNCVMBDOJNDA-KDQLWSBENA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCC\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 |