| SpectraBase Compound ID | FMVRp23O5L9 |
|---|---|
| InChI | InChI=1S/C35H65NO8/c1-6-8-10-12-14-15-16-17-18-20-22-24-26-33(38)44-31(29-42-32(37)25-23-21-19-13-11-9-7-2)30-43-35(34(39)40)41-28-27-36(3,4)5/h14-15,31,35H,6-13,16-30H2,1-5H3/b15-14- |
| InChIKey | WZHIHAMTUNXILJ-PFONDFGANA-N |
| Mol Weight | 627.9 g/mol |
| Molecular Formula | C35H65NO8 |
| Exact Mass | 627.471018 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7OOnxUH6Ibk |
|---|---|
| Name | DGCC 10:0_15:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 627.471018049 u |
| Formula | C35H65NO8 |
| InChI | InChI=1S/C35H65NO8/c1-6-8-10-12-14-15-16-17-18-20-22-24-26-33(38)44-31(29-42-32(37)25-23-21-19-13-11-9-7-2)30-43-35(34(39)40)41-28-27-36(3,4)5/h14-15,31,35H,6-13,16-30H2,1-5H3/b15-14- |
| InChIKey | WZHIHAMTUNXILJ-PFONDFGANA-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 | CCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |