| SpectraBase Spectrum ID |
9a6YJ3EzzSt |
| Name |
HexCer 8:1;2O/17:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
569.392767727 u |
| Formula |
C31H55NO8 |
| InChI |
InChI=1S/C31H55NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-27(35)32-24(25(34)20-18-6-4-2)23-39-31-30(38)29(37)28(36)26(22-33)40-31/h8-9,11-12,18,20,24-26,28-31,33-34,36-38H,3-7,10,13-17,19,21-23H2,1-2H3,(H,32,35)/b9-8-,12-11-,20-18+ |
| InChIKey |
RVDDVHOFOGJNPO-TZGUHAKNNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
