| SpectraBase Spectrum ID |
LiEVF0tKr2Q |
| Name |
SL 19:3;O/19:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
649.473995430 u |
| Formula |
C38H67NO5S |
| InChI |
InChI=1S/C38H67NO5S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45(42,43)44)37(40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13-16,19-20,23,25,31,33,36-37,40H,3-12,17-18,21-22,24,26-30,32,34-35H2,1-2H3,(H,39,41)(H,42,43,44)/b15-13-,16-14+,20-19-,25-23+,33-31+ |
| InChIKey |
JFSJQBMTNHQFBQ-MYXQIBKXNA-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 |
CCCCCC\C=C\CC\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 |
