| SpectraBase Spectrum ID |
3JY5dkP7XVk |
| Name |
HexCer 27:2;3O/15:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
839.648648060 u |
| Formula |
C48H89NO10 |
| InChI |
InChI=1S/C48H89NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(51)43(53)39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)49-47(57)41(52)36-34-32-30-28-25-14-12-10-8-6-4-2/h12,14,22-23,27,29,39-46,48,50-56H,3-11,13,15-21,24-26,28,30-38H2,1-2H3,(H,49,57)/b14-12-,23-22+,29-27+ |
| InChIKey |
BSJKRETVQSYAKF-XWSVPDLKNA-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 |
CCCCCCCCCCCCCC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
