| SpectraBase Spectrum ID |
8mqaOWVrNr |
| Name |
SHexCer 29:1;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
725.438397763 u |
| Formula |
C35H67NO12S |
| InChI |
InChI=1S/C35H67NO12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-29(39)34(42)36-27(28(38)23-21-6-4-2)26-46-35-32(41)33(48-49(43,44)45)31(40)30(25-37)47-35/h15-16,27-33,35,37-41H,3-14,17-26H2,1-2H3,(H,36,42)(H,43,44,45)/b16-15- |
| InChIKey |
IRHPPFNPLUVEMV-NXVVXOECNA-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-H]- |
| SMILES |
CCCCCCCCCCC\C=C/CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
