| SpectraBase Compound ID | Iulx6fNGC0E |
|---|---|
| InChI | InChI=1S/C61H99NO5/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-35-33-31-28-26-23-20-17-14-11-8-5-2)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-28,30,32-33,35-36,39-40,43,49,52,57-59,63-64H,4-6,9,12-15,18,21-24,29,31,34,37-38,41-42,44-48,50-51,53-56H2,1-3H3,(H,62,65)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-30-,35-33-,39-36-,43-40-,52-49- |
| InChIKey | KJPNHKJKLHREMM-FKOSMWERNA-N |
| Mol Weight | 926.5 g/mol |
| Molecular Formula | C61H99NO5 |
| Exact Mass | 925.752325 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EVxsSsspj4h |
|---|---|
| Name | Cer 17:0;2O/22:6;(3OH)(FA 22:5) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 925.752325287 u |
| Formula | C61H99NO5 |
| InChI | InChI=1S/C61H99NO5/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-35-33-31-28-26-23-20-17-14-11-8-5-2)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-28,30,32-33,35-36,39-40,43,49,52,57-59,63-64H,4-6,9,12-15,18,21-24,29,31,34,37-38,41-42,44-48,50-51,53-56H2,1-3H3,(H,62,65)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-30-,35-33-,39-36-,43-40-,52-49- |
| InChIKey | KJPNHKJKLHREMM-FKOSMWERNA-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 | CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |