| SpectraBase Compound ID | EMOmiYWDrYk |
|---|---|
| InChI | InChI=1S/C86H129NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(89)95-82(81-94-86(85(90)91)92-79-78-87(3,4)5)80-93-83(88)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,37-38,40-41,43-44,46-47,50-53,56-59,62-65,82,86H,6-7,12-13,18-19,24-25,30-31,36,39,42,45,48-49,54-55,60-61,66-81H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,38-37-,41-40-,44-43-,47-46-,52-50-,53-51-,58-56-,59-57-,64-62-,65-63- |
| InChIKey | QZYQNZPCDJDHMA-OCNDZHCZNA-N |
| Mol Weight | 1305.0 g/mol |
| Molecular Formula | C86H129NO8 |
| Exact Mass | 1303.97182 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9gn2Lhbxv1F |
|---|---|
| Name | DGCC 32:8_44:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1303.971820110 u |
| Formula | C86H129NO8 |
| InChI | InChI=1S/C86H129NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(89)95-82(81-94-86(85(90)91)92-79-78-87(3,4)5)80-93-83(88)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,37-38,40-41,43-44,46-47,50-53,56-59,62-65,82,86H,6-7,12-13,18-19,24-25,30-31,36,39,42,45,48-49,54-55,60-61,66-81H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,38-37-,41-40-,44-43-,47-46-,52-50-,53-51-,58-56-,59-57-,64-62-,65-63- |
| InChIKey | QZYQNZPCDJDHMA-OCNDZHCZNA-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+H]+ |
| SMILES | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |