| SpectraBase Spectrum ID |
34oMvSY8yZZ |
| Name |
HexCer 16:2;2O/35:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
949.794584020 u |
| Formula |
C57H107NO9 |
| InChI |
InChI=1S/C57H107NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-51(61)56(65)58-49(48-66-57-55(64)54(63)53(62)52(47-59)67-57)50(60)45-43-41-39-37-35-14-12-10-8-6-4-2/h22-23,35,37,43,45,49-55,57,59-64H,3-21,24-34,36,38-42,44,46-48H2,1-2H3,(H,58,65)/b23-22-,37-35+,45-43+ |
| InChIKey |
BMBWSSCLPMUFDG-KETURNPGNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
