| SpectraBase Compound ID | KB60LKWeqe |
|---|---|
| InChI | InChI=1S/C95H187NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-47-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-93(98)104-91(90-103-95(94(99)100)101-88-87-96(3,4)5)89-102-92(97)85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h91,95H,6-90H2,1-5H3 |
| InChIKey | IQMZAFOEVFMQNP-UHFFFAOYNA-N |
| Mol Weight | 1471.5 g/mol |
| Molecular Formula | C95H187NO8 |
| Exact Mass | 1470.425672 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2qK9WstQ58Z |
|---|---|
| Name | DGCC 41:0_44:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1470.425671977 u |
| Formula | C95H187NO8 |
| InChI | InChI=1S/C95H187NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-47-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-93(98)104-91(90-103-95(94(99)100)101-88-87-96(3,4)5)89-102-92(97)85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h91,95H,6-90H2,1-5H3 |
| InChIKey | IQMZAFOEVFMQNP-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |