| SpectraBase Spectrum ID |
IaNBtWNsmzF |
| Name |
HexCer 21:3;3O/19:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
809.601697867 u |
| Formula |
C46H83NO10 |
| InChI |
InChI=1S/C46H83NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(49)41(51)37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)47-45(55)39(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,17,19-20,22,25,27,37-44,46,48-54H,3-8,10,12-16,18,21,23-24,26,28-36H2,1-2H3,(H,47,55)/b11-9+,19-17+,22-20-,27-25+ |
| InChIKey |
MFQYSBFNXOQFJE-FGNDTCQLNA-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+HCOO]- |
| SMILES |
CCCCCCCCC\C=C/CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
