| SpectraBase Spectrum ID |
7j7FXbrLplH |
| Name |
HexCer 33:2;2O/44:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1296.190921011 u |
| Formula |
C83H157NO8 |
| InChI |
InChI=1S/C83H157NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-79(87)84-76(75-91-83-82(90)81(89)80(88)78(74-85)92-83)77(86)72-70-68-66-64-62-60-58-56-54-52-50-48-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,62,64,70,72,76-78,80-83,85-86,88-90H,3-14,16,18-20,22,24-61,63,65-69,71,73-75H2,1-2H3,(H,84,87)/b17-15-,23-21-,64-62+,72-70+ |
| InChIKey |
BDPPWEYUDMAVBC-KWKJMQIRNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
