| SpectraBase Compound ID | 4rfnqwXjEHm |
|---|---|
| InChI | InChI=1S/C16H29NO8/c1-3-4-5-6-11(20)10(17-9(2)19)8-24-16-15(23)14(22)13(21)12(7-18)25-16/h5-6,10-16,18,20-23H,3-4,7-8H2,1-2H3,(H,17,19)/b6-5+ |
| InChIKey | MJVIVWAESBERBK-AATRIKPKNA-N |
| Mol Weight | 363.41 g/mol |
| Molecular Formula | C16H29NO8 |
| Exact Mass | 363.189317 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JPWYpOBC7Vj |
|---|---|
| Name | HexCer 8:1;2O/2:0 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 363.189316890 u |
| Formula | C16H29NO8 |
| InChI | InChI=1S/C16H29NO8/c1-3-4-5-6-11(20)10(17-9(2)19)8-24-16-15(23)14(22)13(21)12(7-18)25-16/h5-6,10-16,18,20-23H,3-4,7-8H2,1-2H3,(H,17,19)/b6-5+ |
| InChIKey | MJVIVWAESBERBK-AATRIKPKNA-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 | CCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |