| SpectraBase Spectrum ID |
1rvkfa54Kzg |
| Name |
Cer 22:0;2O/20:4;(3OH)(FA 19:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
935.830575609 u |
| Formula |
C61H109NO5 |
| InChI |
InChI=1S/C61H109NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(64)58(56-63)62-60(65)55-57(52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)67-61(66)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h18,21,27,29,31,33,36-37,39-40,46,49,57-59,63-64H,4-17,19-20,22-26,28,30,32,34-35,38,41-45,47-48,50-56H2,1-3H3,(H,62,65)/b21-18-,31-27-,33-29+,39-36+,40-37-,49-46- |
| InChIKey |
GKFFBYFUIPYJGN-AMVNOZCHNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
