| SpectraBase Spectrum ID |
LL2dw0SmNjs |
| Name |
HexCer 20:3;3O/21:1;(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/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h8,10,16,18,21,23,26,28,38-45,47,49-55H,3-7,9,11-15,17,19-20,22,24-25,27,29-37H2,1-2H3,(H,48,56)/b10-8+,18-16+,23-21-,28-26+ |
| InChIKey |
DTBRTKHJOIHFMG-PEVLPSRPNA-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 |
CCCCCCCCCCC\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\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
