| SpectraBase Spectrum ID |
3tAyL6TEuAT |
| Name |
SL 21:3;O/16:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
655.484560114 u |
| Formula |
C37H69NO6S |
| InChI |
InChI=1S/C37H69NO6S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(39)34(33-45(42,43)44)38-37(41)36(40)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,22-23,29,31,34-36,39-40H,3-16,19-21,24-28,30,32-33H2,1-2H3,(H,38,41)(H,42,43,44)/b18-17+,23-22+,31-29+ |
| InChIKey |
ZGUPHMZCZPRGRB-ZTGIKADCNA-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 |
CCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
