| SpectraBase Spectrum ID |
KMNPL9mzWsB |
| Name |
SL 20:2;O/19:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
683.515860243 u |
| Formula |
C39H73NO6S |
| InChI |
InChI=1S/C39H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-47(44,45)46)40-39(43)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22-23,25,31,33,36-38,41-42H,3-19,21,24,26-30,32,34-35H2,1-2H3,(H,40,43)(H,44,45,46)/b22-20-,25-23+,33-31+ |
| InChIKey |
XABPANDUJYCQAO-FJOXUEFHNA-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 |
CCCCCCCCCCC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
