SpectraBase Compound ID | DnOpX8cBCwQ |
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InChI | InChI=1S/C34H63NO8/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-32(37)43-30(28-41-31(36)24-22-20-13-11-9-7-2)29-42-34(33(38)39)40-27-26-35(3,4)5/h14-15,30,34H,6-13,16-29H2,1-5H3/b15-14- |
InChIKey | IEHFZCUCAXGCDV-PFONDFGANA-N |
Mol Weight | 613.9 g/mol |
Molecular Formula | C34H63NO8 |
Exact Mass | 613.455368 g/mol |
SpectraBase Spectrum ID | 3SXaMdJ57ts |
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Name | DGCC 9:0_15:1 |
Classification | Glycerolipids [GL] |
Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 613.455367985 u |
Formula | C34H63NO8 |
InChI | InChI=1S/C34H63NO8/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-32(37)43-30(28-41-31(36)24-22-20-13-11-9-7-2)29-42-34(33(38)39)40-27-26-35(3,4)5/h14-15,30,34H,6-13,16-29H2,1-5H3/b15-14- |
InChIKey | IEHFZCUCAXGCDV-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 | CCCCCCCCC(=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 |