| SpectraBase Spectrum ID |
7FIIcz3WEWb |
| Name |
HexCer 18:1;2O/28:2;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
895.711248317 u |
| Formula |
C52H97NO10 |
| InChI |
InChI=1S/C52H97NO10/c1-3-5-7-9-11-13-15-16-19-22-26-30-34-38-45(55)44(43-62-52-51(60)50(59)49(58)46(42-54)63-52)53-47(56)39-35-31-27-23-20-17-21-25-29-33-37-41-61-48(57)40-36-32-28-24-18-14-12-10-8-6-4-2/h21,25,34,38,44-46,49-52,54-55,58-60H,3-20,22-24,26-33,35-37,39-43H2,1-2H3,(H,53,56)/b25-21-,38-34+ |
| InChIKey |
FPXZMRMSILQVIO-KEKHOCSZNA-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 |
CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/CCCCOC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
