| SpectraBase Spectrum ID |
F1S9MJkQTGP |
| Name |
HexCer 22:3;3O/16:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
779.554747673 u |
| Formula |
C44H77NO10 |
| InChI |
InChI=1S/C44H77NO10/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-36(47)39(49)35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)45-43(53)37(48)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,18-19,21,23-25,28,30,35-42,44,46-52H,3-10,12,14-17,20,22,26-27,29,31-34H2,1-2H3,(H,45,53)/b13-11+,19-18+,24-21-,25-23+,30-28- |
| InChIKey |
UMSQRWZLVYECFJ-XFQHYTAFNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCC\C=C/C\C=C/CC(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 |
