| SpectraBase Compound ID | 9j2lLQ5fWwP |
|---|---|
| InChI | InChI=1S/C90H134NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-90(93)99-88(87-98-100(94,95)97-85-84-91(3,4)5)86-96-89(92)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-46,48-49,51-52,54-55,57-58,60-61,63-64,66-67,69-70,72-73,75,88H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,47,50,53,56,59,62,65,68,71,74,76-87H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-,45-44-,48-46-,51-49-,54-52-,57-55-,60-58-,63-61-,66-64-,69-67-,72-70-,75-73- |
| InChIKey | YDDXMDRFPXVFLQ-CPUJTWTCNA-N |
| Mol Weight | 1389.0 g/mol |
| Molecular Formula | C90H134NO8P |
| Exact Mass | 1387.984707 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JGEZdivCbcK |
|---|---|
| Name | PC 40:11_42:12 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1387.984707269 u |
| Formula | C90H134NO8P |
| InChI | InChI=1S/C90H134NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-90(93)99-88(87-98-100(94,95)97-85-84-91(3,4)5)86-96-89(92)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-46,48-49,51-52,54-55,57-58,60-61,63-64,66-67,69-70,72-73,75,88H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,47,50,53,56,59,62,65,68,71,74,76-87H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-,45-44-,48-46-,51-49-,54-52-,57-55-,60-58-,63-61-,66-64-,69-67-,72-70-,75-73- |
| InChIKey | YDDXMDRFPXVFLQ-CPUJTWTCNA-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 | CC\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/CCCCCC(=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 |