| SpectraBase Spectrum ID |
4Gg9mxsMOqV |
| Name |
SHexCer 12:2;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
705.375797506 u |
| Formula |
C34H59NO12S |
| InChI |
InChI=1S/C34H59NO12S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(38)33(41)35-26(27(37)22-20-18-16-10-8-6-4-2)25-45-34-31(40)32(47-48(42,43)44)30(39)29(24-36)46-34/h8,10,14-15,19-22,26-32,34,36-40H,3-7,9,11-13,16-18,23-25H2,1-2H3,(H,35,41)(H,42,43,44)/b10-8+,15-14-,21-19-,22-20+ |
| InChIKey |
ZEPWTGNGZPEUSI-ZYCUEKTONA-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+NH4]+ |
| 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\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
