| SpectraBase Compound ID | 1WpNiLcJS9m |
|---|---|
| InChI | InChI=1S/C73H118NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-66-73(76)82-71(70-81-83(77,78)80-68-67-74(3,4)5)69-79-72(75)65-63-61-59-57-55-53-51-49-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,29-30,32-33,35-36,38-39,41-42,44-45,47-48,52,54,71H,6-7,9,11-13,15,18,21,24,28,31,34,37,40,43,46,49-51,53,55-70H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-,48-47-,54-52- |
| InChIKey | WUGOAGUWNKBODN-KNIURWLZNA-N |
| Mol Weight | 1168.7 g/mol |
| Molecular Formula | C73H118NO8P |
| Exact Mass | 1167.859507 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BRzqsMYjOoJ |
|---|---|
| Name | PC 21:2_44:12 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1167.859506754 u |
| Formula | C73H118NO8P |
| InChI | InChI=1S/C73H118NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-66-73(76)82-71(70-81-83(77,78)80-68-67-74(3,4)5)69-79-72(75)65-63-61-59-57-55-53-51-49-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,29-30,32-33,35-36,38-39,41-42,44-45,47-48,52,54,71H,6-7,9,11-13,15,18,21,24,28,31,34,37,40,43,46,49-51,53,55-70H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-,48-47-,54-52- |
| InChIKey | WUGOAGUWNKBODN-KNIURWLZNA-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+CH3COO]- |
| SMILES | CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\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 |