| SpectraBase Spectrum ID |
EWD3STMyyEy |
| Name |
SL 21:2;O/24:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
769.625410693 u |
| Formula |
C45H87NO6S |
| InChI |
InChI=1S/C45H87NO6S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(48)45(49)46-42(41-53(50,51)52)43(47)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h29,31,37,39,42-44,47-48H,3-28,30,32-36,38,40-41H2,1-2H3,(H,46,49)(H,50,51,52)/b31-29+,39-37+ |
| InChIKey |
FKMKYWIRHRDYST-NBGJCBSLNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
