| SpectraBase Spectrum ID |
CrVgDCFjxi6 |
| Name |
Cer 21:0;2O/22:5;(3OH)(FA 18:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
931.799275480 u |
| Formula |
C61H105NO5 |
| InChI |
InChI=1S/C61H105NO5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-57(67-61(66)54-51-48-45-42-39-36-31-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,28,32,34,40,43,57-59,63-64H,4-6,8,11,13-14,17,20,22-23,26-27,29-31,33,35-39,41-42,44-56H2,1-3H3,(H,62,65)/b10-7-,12-9+,18-15+,19-16-,24-21+,28-25-,34-32-,43-40- |
| InChIKey |
QFLKVWCABBQLIM-FBKQVKOHNA-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(CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
