| SpectraBase Compound ID | 1t8rKi2DiS1 |
|---|---|
| InChI | InChI=1S/C41H81NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-35(44)34(42-37(45)31-29-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50-41/h34-36,38-41,43-44,46-48H,3-33H2,1-2H3,(H,42,45) |
| InChIKey | NMJFRZJUHFLAOX-UHFFFAOYNA-N |
| Mol Weight | 716.1 g/mol |
| Molecular Formula | C41H81NO8 |
| Exact Mass | 715.596219 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4zxIlVsfgIe |
|---|---|
| Name | HexCer 28:0;2O/7:0 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 715.596218564 u |
| Formula | C41H81NO8 |
| InChI | InChI=1S/C41H81NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-35(44)34(42-37(45)31-29-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50-41/h34-36,38-41,43-44,46-48H,3-33H2,1-2H3,(H,42,45) |
| InChIKey | NMJFRZJUHFLAOX-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(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 |