| SpectraBase Spectrum ID |
LIiY7xVsEOa |
| Name |
SHexCer 22:2;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
845.532298150 u |
| Formula |
C44H79NO12S |
| InChI |
InChI=1S/C44H79NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-55-44-41(50)42(57-58(52,53)54)40(49)39(34-46)56-44)45-43(51)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h22-25,29-32,36-42,44,46-50H,3-21,26-28,33-35H2,1-2H3,(H,45,51)(H,52,53,54)/b24-23+,25-22-,31-29-,32-30+ |
| InChIKey |
ZPABMQXNJQAGJR-HOGBFFSWNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
