| SpectraBase Compound ID | DjcYT3xv0z9 |
|---|---|
| InChI | InChI=1S/C59H97NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,29-30,32,34-35,37,43,46,55-57,61-62H,4-6,8,11,13-14,17,20,22-23,26,28,31,33,36,38-42,44-45,47-54H2,1-3H3,(H,60,63)/b10-7-,12-9+,18-15+,19-16-,24-21+,27-25-,30-29-,35-32-,37-34-,46-43- |
| InChIKey | JSCLJCYMTAFDRO-SIZKBQCNNA-N |
| Mol Weight | 900.4 g/mol |
| Molecular Formula | C59H97NO5 |
| Exact Mass | 899.736675 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ATjjX2iKpEB |
|---|---|
| Name | Cer 19:0;2O/18:4;(3OH)(FA 22:6) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 899.736675222 u |
| Formula | C59H97NO5 |
| InChI | InChI=1S/C59H97NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,29-30,32,34-35,37,43,46,55-57,61-62H,4-6,8,11,13-14,17,20,22-23,26,28,31,33,36,38-42,44-45,47-54H2,1-3H3,(H,60,63)/b10-7-,12-9+,18-15+,19-16-,24-21+,27-25-,30-29-,35-32-,37-34-,46-43- |
| InChIKey | JSCLJCYMTAFDRO-SIZKBQCNNA-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 | CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C/C=C/C=C/C=C/CC)OC(=O)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 |