| SpectraBase Compound ID | 6HXzs0bACO1 |
|---|---|
| InChI | InChI=1S/C37H73NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30(41)36(46)38-28(32(42)29(40)24-6-4-2)27-47-37-35(45)34(44)33(43)31(26-39)48-37/h28-35,37,39-45H,3-27H2,1-2H3,(H,38,46) |
| InChIKey | BRZXSXCNSCZZAY-UHFFFAOYNA-N |
| Mol Weight | 692.0 g/mol |
| Molecular Formula | C37H73NO10 |
| Exact Mass | 691.523448 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Fqx6lveeUft |
|---|---|
| Name | HexCer 8:0;3O/23:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 691.523447545 u |
| Formula | C37H73NO10 |
| InChI | InChI=1S/C37H73NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30(41)36(46)38-28(32(42)29(40)24-6-4-2)27-47-37-35(45)34(44)33(43)31(26-39)48-37/h28-35,37,39-45H,3-27H2,1-2H3,(H,38,46) |
| InChIKey | BRZXSXCNSCZZAY-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |