| SpectraBase Spectrum ID |
6Ty0benhEUd |
| Name |
SL 21:3;O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
663.489645495 u |
| Formula |
C39H69NO5S |
| InChI |
InChI=1S/C39H69NO5S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(41)37(36-46(43,44)45)40-39(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,32,34,37-38,41H,3-11,13,15-16,21-23,25,27-31,33,35-36H2,1-2H3,(H,40,42)(H,43,44,45)/b14-12-,19-17+,20-18-,26-24+,34-32+ |
| InChIKey |
DBQJWGBBCBQDFN-VXYYQQTHNA-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+NH4]+ |
| SMILES |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
