| SpectraBase Compound ID | GWJaNvWKBew |
|---|---|
| InChI | InChI=1S/C42H83NO5/c1-4-7-10-13-16-18-20-21-22-25-28-31-34-40(45)39(37-44)43-41(46)36-38(33-30-27-24-15-12-9-6-3)48-42(47)35-32-29-26-23-19-17-14-11-8-5-2/h38-40,44-45H,4-37H2,1-3H3,(H,43,46) |
| InChIKey | GKDUMLJFQFMTSH-UHFFFAOYNA-N |
| Mol Weight | 682.1 g/mol |
| Molecular Formula | C42H83NO5 |
| Exact Mass | 681.627125 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IsJtoMc4AbO |
|---|---|
| Name | Cer 17:0;2O/12:0;(3OH)(FA 13:0) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 681.627124772 u |
| Formula | C42H83NO5 |
| InChI | InChI=1S/C42H83NO5/c1-4-7-10-13-16-18-20-21-22-25-28-31-34-40(45)39(37-44)43-41(46)36-38(33-30-27-24-15-12-9-6-3)48-42(47)35-32-29-26-23-19-17-14-11-8-5-2/h38-40,44-45H,4-37H2,1-3H3,(H,43,46) |
| InChIKey | GKDUMLJFQFMTSH-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCC)OC(=O)CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |