| SpectraBase Spectrum ID |
RvZ6xfN6Ha |
| Name |
HexCer 36:2;3O/16:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
977.789498639 u |
| Formula |
C58H107NO10 |
| InChI |
InChI=1S/C58H107NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-45-50(61)53(63)49(48-68-58-56(66)55(65)54(64)52(47-60)69-58)59-57(67)51(62)46-44-42-40-38-35-16-14-12-10-8-6-4-2/h32-33,35,37-39,42,44,49-56,58,60-66H,3-31,34,36,40-41,43,45-48H2,1-2H3,(H,59,67)/b33-32+,38-35-,39-37+,44-42- |
| InChIKey |
KYKPAQKQLGUGSL-DRFVBKSUNA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
