| SpectraBase Compound ID | 4bTM7C3NYBF |
|---|---|
| InChI | InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-34(40)36(42)33(32-39)38-37(43)35(41)31-29-27-25-22-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43) |
| InChIKey | JQFUMCWIDMRPBE-UHFFFAOYNA-N |
| Mol Weight | 614.0 g/mol |
| Molecular Formula | C37H75NO5 |
| Exact Mass | 613.564525 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | J2Em8lBZMsP |
|---|---|
| Name | Cer 23:0;3O/14:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 613.564524514 u |
| Formula | C37H75NO5 |
| InChI | InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-34(40)36(42)33(32-39)38-37(43)35(41)31-29-27-25-22-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43) |
| InChIKey | JQFUMCWIDMRPBE-UHFFFAOYNA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |