| SpectraBase Spectrum ID |
D4N8Mo9GVox |
| Name |
HexCer 21:0;3O/22:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
855.679948189 u |
| Formula |
C49H93NO10 |
| InChI |
InChI=1S/C49H93NO10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(53)48(58)50-40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)44(54)41(52)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,15,17,40-47,49,51-57H,3-10,12,14,16,18-39H2,1-2H3,(H,50,58)/b13-11-,17-15- |
| InChIKey |
FFKDARNWFQUCRI-CCLKJPSRNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
