| SpectraBase Compound ID | 5Bm4rs0ayub |
|---|---|
| InChI | InChI=1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(49)47-43(46(51)52)41-57-58(53,54)56-40-42(48)39-55-45(50)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,27,29,33,35,42-43,48H,3-4,6,8-10,12,15,19,22,25-26,28,30-32,34,36-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,29-27-,35-33- |
| InChIKey | MQXSYXOHTFRKEB-KQKVFHKNNA-N |
| Mol Weight | 832.1 g/mol |
| Molecular Formula | C46H74NO10P |
| Exact Mass | 831.505035 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Dn9Mnel849W |
|---|---|
| Name | LNAPS 16:1/N-24:7 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 831.505034575 u |
| Formula | C46H74NO10P |
| InChI | InChI=1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(49)47-43(46(51)52)41-57-58(53,54)56-40-42(48)39-55-45(50)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,27,29,33,35,42-43,48H,3-4,6,8-10,12,15,19,22,25-26,28,30-32,34,36-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,29-27-,35-33- |
| InChIKey | MQXSYXOHTFRKEB-KQKVFHKNNA-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 | CCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(NC(=O)C\C=C/C\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 |