| SpectraBase Spectrum ID |
AjhgRdY14VP |
| Name |
SL 18:1;O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
619.427045237 u |
| Formula |
C36H61NO5S |
| InChI |
InChI=1S/C36H61NO5S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,28-31,34-35,38H,3-4,6,8-10,12,14-16,19-21,23,25-27,32-33H2,1-2H3,(H,37,39)(H,40,41,42)/b7-5-,13-11-,18-17-,24-22-,30-28-,31-29+ |
| InChIKey |
CAIPFCRMVVLHRW-YQGUXSPVNA-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 |
CCCCCCCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
