| SpectraBase Spectrum ID |
9OrxUpqpndR |
| Name |
HexCer 35:0;3O/40:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1306.196400314 u |
| Formula |
C81H159NO10 |
| InChI |
InChI=1S/C81H159NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-74(85)80(90)82-72(71-91-81-79(89)78(88)77(87)75(70-83)92-81)76(86)73(84)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,72-79,81,83-89H,3-34,37-71H2,1-2H3,(H,82,90)/b36-35- |
| InChIKey |
DGTBZDGYGHTZPD-KXYMVQBMNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
