| SpectraBase Spectrum ID |
8On5DIjg1ZI |
| Name |
SHexCer 30:5;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
731.391447570 u |
| Formula |
C36H61NO12S |
| InChI |
InChI=1S/C36H61NO12S/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(40)35(43)37-28(29(39)24-22-20-18-16-12-10-8-6-4-2)27-47-36-33(42)34(49-50(44,45)46)32(41)31(26-38)48-36/h4,6,12,15-17,21-24,28-34,36,38-42H,3,5,7-11,13-14,18-20,25-27H2,1-2H3,(H,37,43)(H,44,45,46)/b6-4+,16-12+,17-15-,23-21-,24-22+ |
| InChIKey |
LZMHHOFXYSZIRL-BZVCCJQZNA-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 |
CCCCCCCC\C=C/C\C=C/CC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
