| SpectraBase Spectrum ID |
IH8o1aBlVwu |
| Name |
HexCer 21:3;2O/20:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
807.622433312 u |
| Formula |
C47H85NO9 |
| InChI |
InChI=1S/C47H85NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(50)39(38-56-47-45(54)44(53)43(52)42(37-49)57-47)48-46(55)41(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,25,27,33,35,39-45,47,49-54H,3-16,21-24,26,28-32,34,36-38H2,1-2H3,(H,48,55)/b19-17+,20-18-,27-25+,35-33+ |
| InChIKey |
QOPCNONFELHEBB-WGLUCMLPNA-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+CH3COO]- |
| SMILES |
CCCCCCCC\C=C/CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
