| SpectraBase Spectrum ID |
I1JAgFw2lCK |
| Name |
SHexCer 18:1;2O/35:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1043.803434626 u |
| Formula |
C59H113NO11S |
| InChI |
InChI=1S/C59H113NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-55(63)60-52(53(62)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2)51-69-59-57(65)58(71-72(66,67)68)56(64)54(50-61)70-59/h23-24,46,48,52-54,56-59,61-62,64-65H,3-22,25-45,47,49-51H2,1-2H3,(H,60,63)(H,66,67,68)/b24-23-,48-46+ |
| InChIKey |
OBAHPUCAQIFRBF-WGLVKBKRNA-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 |
CCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)\C=C\CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
