| SpectraBase Spectrum ID |
1vsCza2uU64 |
| Name |
HexCer 16:3;2O/38:4;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
999.773848575 u |
| Formula |
C60H105NO10 |
| InChI |
InChI=1S/C60H105NO10/c1-3-5-7-9-11-13-26-30-34-38-42-46-53(63)52(51-70-60-59(68)58(67)57(66)54(50-62)71-60)61-55(64)47-43-39-35-31-28-24-22-20-18-16-15-17-19-21-23-25-29-33-37-41-45-49-69-56(65)48-44-40-36-32-27-14-12-10-8-6-4-2/h7,9-10,12,25-26,29-30,37,41-42,46,52-54,57-60,62-63,66-68H,3-6,8,11,13-24,27-28,31-36,38-40,43-45,47-51H2,1-2H3,(H,61,64)/b9-7+,12-10-,29-25-,30-26+,41-37-,46-42+ |
| InChIKey |
HGTQRAUDHRWCGU-MULLNGQHNA-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 |
CCCC\C=C/CCCCCCCC(=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\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
