SpectraBase Compound ID | COdfurkJHm2 |
---|---|
InChI | InChI=1S/C50H100NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-50(53)56-47-49(52)48-58-59(54,55)57-46-45-51(2,3)4/h14-15,49,52H,5-13,16-48H2,1-4H3/b15-14- |
InChIKey | DWURUXKIFKHCNP-PFONDFGANA-N |
Mol Weight | 858.3 g/mol |
Molecular Formula | C50H100NO7P |
Exact Mass | 857.723742 g/mol |
SpectraBase Spectrum ID | 4supwkpnaOG |
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Name | LPC 42:1-SN2 |
Classification | Glycerophospholipids [GP] |
Comments | Lysophosphatidylcholine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 857.723741555 u |
Formula | C50H100NO7P |
InChI | InChI=1S/C50H100NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-50(53)56-47-49(52)48-58-59(54,55)57-46-45-51(2,3)4/h14-15,49,52H,5-13,16-48H2,1-4H3/b15-14- |
InChIKey | DWURUXKIFKHCNP-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\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |