| SpectraBase Compound ID | BsXmYmMUfRe |
|---|---|
| InChI | InChI=1S/C63H105NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h8,11,16-17,19-20,22,25-26,28-30,32,34-36,42,45,51,54,59-61,65-66H,4-7,9-10,12-15,18,21,23-24,27,31,33,37-41,43-44,46-50,52-53,55-58H2,1-3H3,(H,64,67)/b11-8-,19-16+,20-17-,25-22+,29-26-,30-28+,35-32+,36-34-,45-42-,54-51- |
| InChIKey | ZYWFVCKYAVVOIT-LXTSKIEMNA-N |
| Mol Weight | 956.5 g/mol |
| Molecular Formula | C63H105NO5 |
| Exact Mass | 955.799275 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 63yTtWo7I53 |
|---|---|
| Name | Cer 20:0;2O/22:6;(3OH)(FA 21:4) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 955.799275480 u |
| Formula | C63H105NO5 |
| InChI | InChI=1S/C63H105NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h8,11,16-17,19-20,22,25-26,28-30,32,34-36,42,45,51,54,59-61,65-66H,4-7,9-10,12-15,18,21,23-24,27,31,33,37-41,43-44,46-50,52-53,55-58H2,1-3H3,(H,64,67)/b11-8-,19-16+,20-17-,25-22+,29-26-,30-28+,35-32+,36-34-,45-42-,54-51- |
| InChIKey | ZYWFVCKYAVVOIT-LXTSKIEMNA-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 | CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CCCCC)\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 |