| SpectraBase Compound ID | 3xjbMZrnpGu |
|---|---|
| InChI | InChI=1S/C63H100NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64(3,4)5)59-69-62(65)55-53-51-49-47-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,46,48,61H,6-7,9,12,15,17-18,21,24,27,30,33,36,39,42,45,47,49-60H2,1-5H3/b10-8-,13-11-,16-14-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,48-46- |
| InChIKey | ZWXZGOQMFWKVRQ-JTQFXWFJNA-N |
| Mol Weight | 1030.5 g/mol |
| Molecular Formula | C63H100NO8P |
| Exact Mass | 1029.718656 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JVw7opLQ4EL |
|---|---|
| Name | PC 55:13 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1029.718656174 u |
| Formula | C63H100NO8P |
| InChI | InChI=1S/C63H100NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64(3,4)5)59-69-62(65)55-53-51-49-47-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,46,48,61H,6-7,9,12,15,17-18,21,24,27,30,33,36,39,42,45,47,49-60H2,1-5H3/b10-8-,13-11-,16-14-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,48-46- |
| InChIKey | ZWXZGOQMFWKVRQ-JTQFXWFJNA-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+Na]+ |
| SMILES | CCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |