| SpectraBase Compound ID | BSimrDeile1 |
|---|---|
| InChI | InChI=1S/C32H61NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-30(36)32(38)33-28(27-34)31(37)29(35)25-23-8-6-4-2/h10-13,28-31,34-37H,3-9,14-27H2,1-2H3,(H,33,38)/b11-10-,13-12- |
| InChIKey | HXWGRLSENITWEQ-FQEMRORKNA-N |
| Mol Weight | 539.8 g/mol |
| Molecular Formula | C32H61NO5 |
| Exact Mass | 539.454974 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KWXQq7hZ6ZO |
|---|---|
| Name | Cer 10:0;3O/22:2;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 539.454974063 u |
| Formula | C32H61NO5 |
| InChI | InChI=1S/C32H61NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-30(36)32(38)33-28(27-34)31(37)29(35)25-23-8-6-4-2/h10-13,28-31,34-37H,3-9,14-27H2,1-2H3,(H,33,38)/b11-10-,13-12- |
| InChIKey | HXWGRLSENITWEQ-FQEMRORKNA-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 | CCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |