| SpectraBase Compound ID | CgieGEgenzz |
|---|---|
| InChI | InChI=1S/C35H68NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(38)46-32(28-43-31(2)37)29-44-47(41,42)45-30-33(36)35(39)40/h32-33H,3-30,36H2,1-2H3,(H,39,40)(H,41,42) |
| InChIKey | AATMCMPAECGQMV-UHFFFAOYNA-N |
| Mol Weight | 693.9 g/mol |
| Molecular Formula | C35H68NO10P |
| Exact Mass | 693.458084 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | UsWviL5RUW |
|---|---|
| Name | PS 2:0_27:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 693.458084382 u |
| Formula | C35H68NO10P |
| InChI | InChI=1S/C35H68NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(38)46-32(28-43-31(2)37)29-44-47(41,42)45-30-33(36)35(39)40/h32-33H,3-30,36H2,1-2H3,(H,39,40)(H,41,42) |
| InChIKey | AATMCMPAECGQMV-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(O)(=O)OCC(N)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |