| SpectraBase Spectrum ID |
2wdcMi9Cvyu |
| Name |
SHexCer 25:0;2O/21:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
965.720098923 u |
| Formula |
C52H103NO12S |
| InChI |
InChI=1S/C52H103NO12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-45(55)44(43-63-52-49(58)50(65-66(60,61)62)48(57)47(42-54)64-52)53-51(59)46(56)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h44-50,52,54-58H,3-43H2,1-2H3,(H,53,59)(H,60,61,62) |
| InChIKey |
RFOVXAIAVZCWCL-UHFFFAOYNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
