| SpectraBase Spectrum ID |
3nWiwziaOdo |
| Name |
HexCer 12:2;2O/30:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.611868629 u |
| Formula |
C48H83NO8 |
| InChI |
InChI=1S/C48H83NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-10-8-6-4-2)40-56-48-47(55)46(54)45(53)43(39-50)57-48/h5,7-8,10-12,14-15,17-18,35,37,41-43,45-48,50-51,53-55H,3-4,6,9,13,16,19-34,36,38-40H2,1-2H3,(H,49,52)/b7-5-,10-8+,12-11-,15-14-,18-17-,37-35+ |
| InChIKey |
XOCXSKZBOFIGIF-OWIFSNBUNA-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 |
CCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
