| SpectraBase Spectrum ID |
6tRff2WcKgc |
| Name |
HexCer 31:1;2O/2:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
685.549268371 u |
| Formula |
C39H75NO8 |
| InChI |
InChI=1S/C39H75NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34(43)33(40-32(2)42)31-47-39-38(46)37(45)36(44)35(30-41)48-39/h28-29,33-39,41,43-46H,3-27,30-31H2,1-2H3,(H,40,42)/b29-28+ |
| InChIKey |
MMAFHXLQLAFFBE-ZQHSETAFNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
