| SpectraBase Spectrum ID |
GU6BZBzV2IB |
| Name |
HexCer 17:1;2O/30:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
907.711248317 u |
| Formula |
C53H97NO10 |
| InChI |
InChI=1S/C53H97NO10/c1-3-5-7-9-11-13-15-20-23-27-31-35-39-46(56)45(44-63-53-52(61)51(60)50(59)47(43-55)64-53)54-48(57)40-36-32-28-24-21-17-16-18-22-26-30-34-38-42-62-49(58)41-37-33-29-25-19-14-12-10-8-6-4-2/h17,21,28,32,35,39,45-47,50-53,55-56,59-61H,3-16,18-20,22-27,29-31,33-34,36-38,40-44H2,1-2H3,(H,54,57)/b21-17-,32-28-,39-35+ |
| InChIKey |
WYRDEPIEJPDYNQ-DEGBMFSKNA-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)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
