| SpectraBase Compound ID | EmPqwG2UPLB |
|---|---|
| InChI | InChI=1S/C40H75NO8/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(43)49-36(35-48-40(39(44)45)46-33-32-41(3,4)5)34-47-37(42)30-28-26-24-22-17-15-13-11-9-7-2/h18-19,36,40H,6-17,20-35H2,1-5H3/b19-18- |
| InChIKey | MSXOWPPMALPASE-HNENSFHCNA-N |
| Mol Weight | 698.0 g/mol |
| Molecular Formula | C40H75NO8 |
| Exact Mass | 697.549268 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K3lbwPnf8ND |
|---|---|
| Name | DGCC 13:0_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 697.549268371 u |
| Formula | C40H75NO8 |
| InChI | InChI=1S/C40H75NO8/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(43)49-36(35-48-40(39(44)45)46-33-32-41(3,4)5)34-47-37(42)30-28-26-24-22-17-15-13-11-9-7-2/h18-19,36,40H,6-17,20-35H2,1-5H3/b19-18- |
| InChIKey | MSXOWPPMALPASE-HNENSFHCNA-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 | CCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |