| SpectraBase Spectrum ID |
1k0853D4VHi |
| Name |
HexCer 33:3;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 |
977.789498639 u |
| Formula |
C58H107NO10 |
| InChI |
InChI=1S/C58H107NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-50(61)53(63)49(48-68-58-56(66)55(65)54(64)52(47-60)69-58)59-57(67)51(62)46-44-42-40-38-36-34-31-18-16-14-12-10-8-6-4-2/h26-27,30-32,34,37,39,49-56,58,60-66H,3-25,28-29,33,35-36,38,40-48H2,1-2H3,(H,59,67)/b27-26+,32-30+,34-31-,39-37+ |
| InChIKey |
VKTZWHXVHSZASM-MXYKAWQENA-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 |
CCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
