| SpectraBase Compound ID | 5PyI0TNSc6y |
|---|---|
| InChI | InChI=1S/C35H69NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(38)28(36-31(39)25-23-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h28-30,32-35,37-38,40-42H,3-27H2,1-2H3,(H,36,39) |
| InChIKey | WTFCPVSMVBSDOZ-UHFFFAOYNA-N |
| Mol Weight | 631.9 g/mol |
| Molecular Formula | C35H69NO8 |
| Exact Mass | 631.502318 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | E0EG1UIHd9H |
|---|---|
| Name | HexCer 22:0;2O/7:0 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 631.502318178 u |
| Formula | C35H69NO8 |
| InChI | InChI=1S/C35H69NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(38)28(36-31(39)25-23-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h28-30,32-35,37-38,40-42H,3-27H2,1-2H3,(H,36,39) |
| InChIKey | WTFCPVSMVBSDOZ-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 | CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |