| SpectraBase Spectrum ID |
KG3i5FMquY0 |
| Name |
HexCer 21:2;2O/23:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
851.685033570 u |
| Formula |
C50H93NO9 |
| InChI |
InChI=1S/C50H93NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h22-23,28,30,36,38,42-48,50,52-57H,3-21,24-27,29,31-35,37,39-41H2,1-2H3,(H,51,58)/b23-22-,30-28+,38-36+ |
| InChIKey |
UDHJOIGHGXIUMZ-QOESPIHINA-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 |
CCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
