| SpectraBase Compound ID | 85C1yUfUZs1 |
|---|---|
| InChI | InChI=1S/C32H62NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,33H2,1-2H3,(H,36,37)(H,38,39) |
| InChIKey | WARVLDUQGPRJFS-UHFFFAOYNA-N |
| Mol Weight | 651.8 g/mol |
| Molecular Formula | C32H62NO10P |
| Exact Mass | 651.411134 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B2H2jMbNpbi |
|---|---|
| Name | PS 13:0_13:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 651.411134188 u |
| Formula | C32H62NO10P |
| InChI | InChI=1S/C32H62NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,33H2,1-2H3,(H,36,37)(H,38,39) |
| InChIKey | WARVLDUQGPRJFS-UHFFFAOYNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |