| SpectraBase Spectrum ID |
4N16cops0mK |
| Name |
HexCer 22:1;2O/28:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
935.778933956 u |
| Formula |
C56H105NO9 |
| InChI |
InChI=1S/C56H105NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(60)55(64)57-48(47-65-56-54(63)53(62)52(61)51(46-58)66-56)49(59)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,42,44,48-54,56,58-63H,3-21,24,27-41,43,45-47H2,1-2H3,(H,57,64)/b23-22-,26-25-,44-42+ |
| InChIKey |
IVZFITNNCRTLAP-FSFTVDTENA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
