| SpectraBase Spectrum ID |
AmuZoEbXC1C |
| Name |
HexCer 30:3;2O/22:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
941.768369273 u |
| Formula |
C58H103NO8 |
| InChI |
InChI=1S/C58H103NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-52(61)51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)59-54(62)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,29-32,37,39,45,47,51-53,55-58,60-61,63-65H,3-11,13,15-17,19,21-28,33-36,38,40-44,46,48-50H2,1-2H3,(H,59,62)/b14-12-,20-18-,31-30+,32-29-,39-37+,47-45+ |
| InChIKey |
YZWPWZMIUKGHNB-VRAOXYOENA-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 |
CCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
