| SpectraBase Spectrum ID |
D9t1TU7Prql |
| Name |
HexCer 16:2;2O/40:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1019.872834342 u |
| Formula |
C62H117NO9 |
| InChI |
InChI=1S/C62H117NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-56(66)61(70)63-54(53-71-62-60(69)59(68)58(67)57(52-64)72-62)55(65)50-48-46-44-42-40-14-12-10-8-6-4-2/h26-27,40,42,48,50,54-60,62,64-69H,3-25,28-39,41,43-47,49,51-53H2,1-2H3,(H,63,70)/b27-26-,42-40+,50-48+ |
| InChIKey |
FNDFDWNOFOJIIM-AUJWBYGTNA-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 |
CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
