| SpectraBase Compound ID | 2PyJY9Qudz1 |
|---|---|
| InChI | InChI=1S/C31H61NO10/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-24(35)30(40)32-22(26(36)23(34)18-16-6-4-2)21-41-31-29(39)28(38)27(37)25(20-33)42-31/h22-29,31,33-39H,3-21H2,1-2H3,(H,32,40) |
| InChIKey | RISCMHMUCKPXQQ-UHFFFAOYNA-N |
| Mol Weight | 607.8 g/mol |
| Molecular Formula | C31H61NO10 |
| Exact Mass | 607.429547 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | D6zs0RXbiBO |
|---|---|
| Name | HexCer 9:0;3O/16:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 607.429547158 u |
| Formula | C31H61NO10 |
| InChI | InChI=1S/C31H61NO10/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-24(35)30(40)32-22(26(36)23(34)18-16-6-4-2)21-41-31-29(39)28(38)27(37)25(20-33)42-31/h22-29,31,33-39H,3-21H2,1-2H3,(H,32,40) |
| InChIKey | RISCMHMUCKPXQQ-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-H]- |
| SMILES | CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |