| SpectraBase Compound ID | 3AoDE8IwcpD |
|---|---|
| InChI | InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(50)55-39-42(48)40-56-58(53,54)57-41-43(46(51)52)47-44(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43,48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- |
| InChIKey | DSYDUGUSGCQPLY-HSBBONCLNA-N |
| Mol Weight | 836.1 g/mol |
| Molecular Formula | C46H78NO10P |
| Exact Mass | 835.536335 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2l0AVPKUbGI |
|---|---|
| Name | LNAPS 22:6/N-18:0 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 835.536334704 u |
| Formula | C46H78NO10P |
| InChI | InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(50)55-39-42(48)40-56-58(53,54)57-41-43(46(51)52)47-44(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43,48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- |
| InChIKey | DSYDUGUSGCQPLY-HSBBONCLNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)NC(COP(O)(=O)OCC(O)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |