| SpectraBase Spectrum ID |
B6C3kToriH3 |
| Name |
SL 19:2;O/26:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
753.630496074 u |
| Formula |
C45H87NO5S |
| InChI |
InChI=1S/C45H87NO5S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(48)46-43(42-52(49,50)51)44(47)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h30,32,38,40,43-44,47H,3-29,31,33-37,39,41-42H2,1-2H3,(H,46,48)(H,49,50,51)/b32-30+,40-38+ |
| InChIKey |
MWCMSNBNUIZVHZ-MFZOHDJKNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
