| SpectraBase Spectrum ID |
4NTVXEfs5JT |
| Name |
HexCer 17:3;2O/38:4;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1013.789498639 u |
| Formula |
C61H107NO10 |
| InChI |
InChI=1S/C61H107NO10/c1-3-5-7-9-11-13-15-28-31-35-39-43-47-54(64)53(52-71-61-60(69)59(68)58(67)55(51-63)72-61)62-56(65)48-44-40-36-32-29-25-23-21-19-17-16-18-20-22-24-26-30-34-38-42-46-50-70-57(66)49-45-41-37-33-27-14-12-10-8-6-4-2/h9-12,26,28,30-31,38,42-43,47,53-55,58-61,63-64,67-69H,3-8,13-25,27,29,32-37,39-41,44-46,48-52H2,1-2H3,(H,62,65)/b11-9+,12-10-,30-26-,31-28+,42-38-,47-43+ |
| InChIKey |
KAXYFGFUQRFZAC-SFZRNKTRNA-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 |
CCCC\C=C/CCCCCCCC(=O)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
