| SpectraBase Spectrum ID |
E7rK69r67Ib |
| Name |
HexCer 12:2;2O/17:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
623.439717920 u |
| Formula |
C35H61NO8 |
| InChI |
InChI=1S/C35H61NO8/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-31(39)36-28(29(38)24-22-20-18-10-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h8-11,13-14,22,24,28-30,32-35,37-38,40-42H,3-7,12,15-21,23,25-27H2,1-2H3,(H,36,39)/b10-8+,11-9-,14-13-,24-22+ |
| InChIKey |
ZNEKRYKUCGWTBT-WJRRCVCUNA-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-H]- |
| SMILES |
CCCC\C=C/C\C=C/CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
