| SpectraBase Spectrum ID |
7b24LvAgkr6 |
| Name |
HexCer 22:3;3O/22:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
863.648648060 u |
| Formula |
C50H89NO10 |
| InChI |
InChI=1S/C50H89NO10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(54)49(59)51-41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)45(55)42(53)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-15,17,20,23,29,31,41-48,50,52-58H,3-10,16,18-19,21-22,24-28,30,32-40H2,1-2H3,(H,51,59)/b13-11-,14-12+,17-15-,23-20+,31-29+ |
| InChIKey |
OIQDKSDUORECJY-GNIRTNCXNA-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 |
CCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
