| SpectraBase Spectrum ID |
AUv2KZ6gr4X |
| Name |
SL 17:2;O/19:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
623.458345366 u |
| Formula |
C36H65NO5S |
| InChI |
InChI=1S/C36H65NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(39)37-34(33-43(40,41)42)35(38)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,29,31,34-35,38H,3-12,14,16-17,20,22,24-28,30,32-33H2,1-2H3,(H,37,39)(H,40,41,42)/b15-13-,19-18-,23-21+,31-29+ |
| InChIKey |
AIRAGHAJIVYNHB-MIAJCONZNA-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 |
CCCCCCCC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
