| SpectraBase Compound ID | HwxcTItk91x |
|---|---|
| InChI | InChI=1S/C44H88NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-44(47)50-41-43(46)42-52-53(48,49)51-40-39-45(2,3)4/h14-15,43,46H,5-13,16-42H2,1-4H3/b15-14- |
| InChIKey | ZAUQSAPRYDYGLP-PFONDFGANA-N |
| Mol Weight | 774.2 g/mol |
| Molecular Formula | C44H88NO7P |
| Exact Mass | 773.629841 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 689fhSNnBCc |
|---|---|
| Name | LPC 36:1-SN2 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysophosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 773.629841169 u |
| Formula | C44H88NO7P |
| InChI | InChI=1S/C44H88NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-44(47)50-41-43(46)42-52-53(48,49)51-40-39-45(2,3)4/h14-15,43,46H,5-13,16-42H2,1-4H3/b15-14- |
| InChIKey | ZAUQSAPRYDYGLP-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/CCCCCCCCCCCCCCCCCCCCCCCC(=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 |