| SpectraBase Spectrum ID |
nQWI4TADFe |
| Name |
HexCer 20:1;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
739.559833054 u |
| Formula |
C42H77NO9 |
| InChI |
InChI=1S/C42H77NO9/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(45)34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)43-41(50)36(46)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,23,27-30,34-40,42,44-49H,3-19,21-22,24-26,31-33H2,1-2H3,(H,43,50)/b23-20-,29-27-,30-28+ |
| InChIKey |
MVJDSTDLHRFINO-BXGRFZMENA-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 |
CCCCCCCCCCCCCCC\C=C\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 |
