| SpectraBase Spectrum ID |
8bH8ifVMqG6 |
| Name |
HexCer 13:0;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
623.439717920 u |
| Formula |
C35H61NO8 |
| InChI |
InChI=1S/C35H61NO8/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-31(39)36-28(29(38)24-22-20-18-12-10-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h5,7,11,13,15-16,19,21,28-30,32-35,37-38,40-42H,3-4,6,8-10,12,14,17-18,20,22-27H2,1-2H3,(H,36,39)/b7-5-,13-11-,16-15-,21-19- |
| InChIKey |
VPELSRZXROFRRY-GDNDVVBJNA-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 |
CCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
