| SpectraBase Spectrum ID |
698gmYTSs0 |
| Name |
SHexCer 21:1;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
613.313197248 u |
| Formula |
C27H51NO12S |
| InChI |
InChI=1S/C27H51NO12S/c1-3-5-7-8-9-10-11-12-14-16-21(31)26(34)28-19(20(30)15-13-6-4-2)18-38-27-24(33)25(40-41(35,36)37)23(32)22(17-29)39-27/h8-9,19-25,27,29-33H,3-7,10-18H2,1-2H3,(H,28,34)(H,35,36,37)/b9-8- |
| InChIKey |
ZSBHDPPFFKKIMT-HJWRWDBZNA-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 |
CCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
