| SpectraBase Spectrum ID |
1FGbi2DVoSd |
| Name |
SHexCer 16:0;2O/16:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
769.500998021 u |
| Formula |
C38H75NO12S |
| InChI |
InChI=1S/C38H75NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(42)37(45)39-30(31(41)26-24-22-20-18-16-14-12-10-8-6-4-2)29-49-38-35(44)36(51-52(46,47)48)34(43)33(28-40)50-38/h30-36,38,40-44H,3-29H2,1-2H3,(H,39,45)(H,46,47,48) |
| InChIKey |
GQNNFVZTBVYJGJ-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 |
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
