| SpectraBase Compound ID | EM4gNeMk5z7 |
|---|---|
| InChI | InChI=1S/C63H105NO5/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,31-33,38-39,41-42,48,51,59-61,65-66H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-37,40,43-47,49-50,52-58H2,1-3H3,(H,64,67)/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,41-38-,42-39-,51-48- |
| InChIKey | HSFQYRNILVMHKX-NLZBFBQQNA-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 | 19PvI9m2Q3N |
|---|---|
| Name | Cer 21:0;2O/20:5;(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 | 955.799275480 u |
| Formula | C63H105NO5 |
| InChI | InChI=1S/C63H105NO5/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,31-33,38-39,41-42,48,51,59-61,65-66H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-37,40,43-47,49-50,52-58H2,1-3H3,(H,64,67)/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,41-38-,42-39-,51-48- |
| InChIKey | HSFQYRNILVMHKX-NLZBFBQQNA-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 | CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |