| SpectraBase Spectrum ID |
HfhXV4TeTxn |
| Name |
SL 14:3;O/13:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
513.312409405 u |
| Formula |
C27H47NO6S |
| InChI |
InChI=1S/C27H47NO6S/c1-3-5-7-9-11-13-15-17-19-21-25(29)24(23-35(32,33)34)28-27(31)26(30)22-20-18-16-14-12-10-8-6-4-2/h3,5,10-13,19,21,24-26,29-30H,4,6-9,14-18,20,22-23H2,1-2H3,(H,28,31)(H,32,33,34)/b5-3+,12-10-,13-11+,21-19+ |
| InChIKey |
WRZMAQOBOKMYJB-IFRWCSCYNA-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 |
CCCC\C=C/CCCCCC(O)C(=O)NC(CS(O)(=O)=O)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 |
