| SpectraBase Spectrum ID |
EUBVmjEtV7C |
| Name |
HexCer 20:3;3O/19:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
795.586047802 u |
| Formula |
C45H81NO10 |
| InChI |
InChI=1S/C45H81NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h8,10,16,18-19,21,24,26,36-43,45,47-53H,3-7,9,11-15,17,20,22-23,25,27-35H2,1-2H3,(H,46,54)/b10-8+,18-16+,21-19-,26-24+ |
| InChIKey |
KXSRVAGGHPUIRG-KVFGZYADNA-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 |
CCCCCCCCC\C=C/CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
