| SpectraBase Compound ID | 2aU3x0VPBIe |
|---|---|
| InChI | InChI=1S/C61H100O12/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-40-37-33-29-24-21-18-15-12-9-6-3/h7,10,12,15-16,19,21,24-25,27,32,35,41,44,52,56-59,61,65-66H,4-6,8-9,11,13-14,17-18,20,22-23,26,28-31,33-34,36-40,42-43,45-51H2,1-3H3,(H,67,68)/b10-7-,15-12-,19-16-,24-21-,27-25-,35-32-,44-41- |
| InChIKey | XFKQLXPJADNFQP-IDWHIWJPNA-N |
| Mol Weight | 1025.5 g/mol |
| Molecular Formula | C61H100O12 |
| Exact Mass | 1024.721479 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7gEEp1u9GyQ |
|---|---|
| Name | ADGGA 16:2_18:0_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1024.721478648 u |
| Formula | C61H100O12 |
| InChI | InChI=1S/C61H100O12/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-40-37-33-29-24-21-18-15-12-9-6-3/h7,10,12,15-16,19,21,24-25,27,32,35,41,44,52,56-59,61,65-66H,4-6,8-9,11,13-14,17-18,20,22-23,26,28-31,33-34,36-40,42-43,45-51H2,1-3H3,(H,67,68)/b10-7-,15-12-,19-16-,24-21-,27-25-,35-32-,44-41- |
| InChIKey | XFKQLXPJADNFQP-IDWHIWJPNA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCC\C=C/C\C=C/CCC)C(O)=O)COC(=O)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 |