| SpectraBase Spectrum ID |
LL2bkTvuoX8 |
| Name |
HexCer 22:3;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 |
823.617347931 u |
| Formula |
C47H85NO10 |
| InChI |
InChI=1S/C47H85NO10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(50)42(52)38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)48-46(56)40(51)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,19-21,23,26,28,38-45,47,49-55H,3-10,12,14-18,22,24-25,27,29-37H2,1-2H3,(H,48,56)/b13-11+,21-19+,23-20-,28-26+ |
| InChIKey |
UJFUIIZVXINPJB-MRSMFIBSNA-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\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
