| SpectraBase Spectrum ID |
AUija9yN9YL |
| Name |
Cer 21:2;2O/20:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
645.569609895 u |
| Formula |
C41H75NO4 |
| InChI |
InChI=1S/C41H75NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,33,35,38-40,43-45H,3-11,13,15-17,19,21-24,26,28-32,34,36-37H2,1-2H3,(H,42,46)/b14-12-,20-18-,27-25+,35-33+ |
| InChIKey |
AGKDJXMNYRCGEJ-KMALUJNKNA-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 |
CCCCCCCCCCCC\C=C\CC\C=C\C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
