| SpectraBase Spectrum ID |
BHdMb4rVu9c |
| Name |
HexCer 16:2;2O/34:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
935.778933956 u |
| Formula |
C56H105NO9 |
| InChI |
InChI=1S/C56H105NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-50(60)55(64)57-48(47-65-56-54(63)53(62)52(61)51(46-58)66-56)49(59)44-42-40-38-36-34-14-12-10-8-6-4-2/h22-23,34,36,42,44,48-54,56,58-63H,3-21,24-33,35,37-41,43,45-47H2,1-2H3,(H,57,64)/b23-22-,36-34+,44-42+ |
| InChIKey |
FBVLXIRGUOMOPB-PUMNOBRVNA-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 |
CCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCC(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 |
