| SpectraBase Compound ID | GJ2LSWhweLX |
|---|---|
| InChI | InChI=1S/C39H80NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(42)40-37(36-46-47(43,44)45)38(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h37-38,41H,3-36H2,1-2H3,(H,40,42)(H2,43,44,45)/t37-,38+/m0/s1 |
| InChIKey | NOYXVULLZKVOJP-QPPIDDCLSA-N |
| Mol Weight | 690.0 g/mol |
| Molecular Formula | C39H80NO6P |
| Exact Mass | 689.572326 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8O0WLBK2yDX |
|---|---|
| Name | CerP 19:0;2O/20:0 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide-1-phosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 689.572326292 u |
| Formula | C39H80NO6P |
| InChI | InChI=1S/C39H80NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(42)40-37(36-46-47(43,44)45)38(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h37-38,41H,3-36H2,1-2H3,(H,40,42)(H2,43,44,45)/t37-,38+/m0/s1 |
| InChIKey | NOYXVULLZKVOJP-QPPIDDCLSA-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 | CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)CCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |