| SpectraBase Spectrum ID |
AIysD6e35gN |
| Name |
HexCer 12:0;2O/22:6 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
689.486668113 u |
| Formula |
C40H67NO8 |
| InChI |
InChI=1S/C40H67NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h5,7,11-12,14-15,17-18,20-21,24,26,33-35,37-40,42-43,45-47H,3-4,6,8-10,13,16,19,22-23,25,27-32H2,1-2H3,(H,41,44)/b7-5-,12-11-,15-14-,18-17-,21-20-,26-24- |
| InChIKey |
JQECEPCNPRRALC-DKWGTGFDNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\C=C/C\C=C/C\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 |
