| SpectraBase Compound ID | H51PLS0PMoN |
|---|---|
| InChI | InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48) |
| InChIKey | NXEYRIMCWLSELM-UHFFFAOYNA-N |
| Mol Weight | 684.1 g/mol |
| Molecular Formula | C42H85NO5 |
| Exact Mass | 683.642775 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B1guyMqWLBx |
|---|---|
| Name | Cer 15:0;3O/27:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 683.642774836 u |
| Formula | C42H85NO5 |
| InChI | InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48) |
| InChIKey | NXEYRIMCWLSELM-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |