| SpectraBase Compound ID | 5ui9cB12FAa |
|---|---|
| InChI | InChI=1S/C98H145NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-88-95(100)105-92-94(93-106-98(97(102)103)104-91-90-99(3,4)5)107-96(101)89-87-85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-47,50-53,56-59,62-65,68-71,74-77,94,98H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,48-49,54-55,60-61,66-67,72-73,78-93H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45-,52-50-,53-51-,58-56-,59-57-,64-62-,65-63-,70-68-,71-69-,76-74-,77-75- |
| InChIKey | OKNAXSWWIPUUPQ-LIMOFPEWNA-N |
| Mol Weight | 1465.2 g/mol |
| Molecular Formula | C98H145NO8 |
| Exact Mass | 1464.097021 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JtmsKqlY6qQ |
|---|---|
| Name | DGCC 44:12_44:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1464.097020625 u |
| Formula | C98H145NO8 |
| InChI | InChI=1S/C98H145NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-88-95(100)105-92-94(93-106-98(97(102)103)104-91-90-99(3,4)5)107-96(101)89-87-85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-47,50-53,56-59,62-65,68-71,74-77,94,98H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,48-49,54-55,60-61,66-67,72-73,78-93H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45-,52-50-,53-51-,58-56-,59-57-,64-62-,65-63-,70-68-,71-69-,76-74-,77-75- |
| InChIKey | OKNAXSWWIPUUPQ-LIMOFPEWNA-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/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 |