| SpectraBase Spectrum ID |
JZc0cauJojn |
| Name |
HexCer 22:1;3O/27:0;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
941.789498639 u |
| Formula |
C55H107NO10 |
| InChI |
InChI=1S/C55H107NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h34,36,46-53,55,57-63H,3-33,35,37-45H2,1-2H3,(H,56,64)/b36-34+ |
| InChIKey |
ABNFDXSBYHAPAG-JMUUFCRMNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
