| SpectraBase Compound ID | FdaksIKzk90 |
|---|---|
| InChI | InChI=1S/C67H106NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-67(70)76-65(64-75-77(71,72)74-62-61-68(3,4)5)63-73-66(69)59-57-55-53-51-49-47-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45-46,50,52,65H,6-7,9,11-12,17-18,23,26,29,32,35,38,41,44,47-49,51,53-64H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,46-45-,52-50- |
| InChIKey | DSGBXHHSJWQDOI-NQSZDDSLNA-N |
| Mol Weight | 1084.6 g/mol |
| Molecular Formula | C67H106NO8P |
| Exact Mass | 1083.765606 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 15bDe0RCnU7 |
|---|---|
| Name | PC 17:2_42:12 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1083.765606367 u |
| Formula | C67H106NO8P |
| InChI | InChI=1S/C67H106NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-67(70)76-65(64-75-77(71,72)74-62-61-68(3,4)5)63-73-66(69)59-57-55-53-51-49-47-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45-46,50,52,65H,6-7,9,11-12,17-18,23,26,29,32,35,38,41,44,47-49,51,53-64H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,46-45-,52-50- |
| InChIKey | DSGBXHHSJWQDOI-NQSZDDSLNA-N |
| Ion Polarity | N |
| 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+HCOO]- |
| SMILES | CCCC\C=C/C\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 |