| SpectraBase Spectrum ID |
AjEG9ettc7E |
| Name |
HexCer 20:3;2O/38:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1057.852098897 u |
| Formula |
C64H115NO10 |
| InChI |
InChI=1S/C64H115NO10/c1-3-5-7-9-11-13-15-16-24-27-31-34-38-42-46-50-57(67)56(55-74-64-63(72)62(71)61(70)58(54-66)75-64)65-59(68)51-47-43-39-35-32-28-25-22-20-18-17-19-21-23-26-29-33-37-41-45-49-53-73-60(69)52-48-44-40-36-30-14-12-10-8-6-4-2/h15-16,29,31,33-34,41,45-46,50,56-58,61-64,66-67,70-72H,3-14,17-28,30,32,35-40,42-44,47-49,51-55H2,1-2H3,(H,65,68)/b16-15+,33-29-,34-31+,45-41-,50-46+ |
| InChIKey |
FRLDVMJUWVMCMN-ZCNURRCGNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCCC(=O)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
