| SpectraBase Spectrum ID |
Hl2oS2RaxUr |
| Name |
SHexCer 19:0;2O/20:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
865.594898407 u |
| Formula |
C45H87NO12S |
| InChI |
InChI=1S/C45H87NO12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(49)44(52)46-37(36-56-45-42(51)43(58-59(53,54)55)41(50)40(35-47)57-45)38(48)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,37-43,45,47-51H,3-16,18,20-36H2,1-2H3,(H,46,52)(H,53,54,55)/b19-17- |
| InChIKey |
PDFQUUBYFMWZOW-ZPHPHTNENA-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 |
CCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
