| SpectraBase Spectrum ID |
3SEu2EfH9VD |
| Name |
HexCer 16:0;3O/16:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
701.507797480 u |
| Formula |
C38H71NO10 |
| InChI |
InChI=1S/C38H71NO10/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(42)37(47)39-29(28-48-38-36(46)35(45)34(44)32(27-40)49-38)33(43)30(41)25-23-21-19-17-14-12-10-8-6-4-2/h16,18,22,24,29-36,38,40-46H,3-15,17,19-21,23,25-28H2,1-2H3,(H,39,47)/b18-16-,24-22- |
| InChIKey |
CFBRABBPAAUXKU-MYSACRKYNA-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 |
CCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
