| SpectraBase Spectrum ID |
Gc8IllKo1TV |
| Name |
SHexCer 31:1;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
753.469697892 u |
| Formula |
C37H71NO12S |
| InChI |
InChI=1S/C37H71NO12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-31(41)36(44)38-29(30(40)25-23-6-4-2)28-48-37-34(43)35(50-51(45,46)47)33(42)32(27-39)49-37/h15-16,29-35,37,39-43H,3-14,17-28H2,1-2H3,(H,38,44)(H,45,46,47)/b16-15- |
| InChIKey |
LHIRXOVTCGCWMD-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/CCCCCCCCC(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 |
