| SpectraBase Spectrum ID |
8KzLVZmPZ0v |
| Name |
HexCer 31:3;3O/14:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
879.679948189 u |
| Formula |
C51H93NO10 |
| InChI |
InChI=1S/C51H93NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-43(54)46(56)42(41-61-51-49(59)48(58)47(57)45(40-53)62-51)52-50(60)44(55)39-37-35-33-30-14-12-10-8-6-4-2/h10,12,22-23,26-27,31-32,42-49,51,53-59H,3-9,11,13-21,24-25,28-30,33-41H2,1-2H3,(H,52,60)/b12-10-,23-22+,27-26+,32-31+ |
| InChIKey |
HVDFWNHFGFBFAP-HVCCJWQANA-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 |
CCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
