| SpectraBase Spectrum ID |
77CfeR9OUgP |
| Name |
SL 12:2;O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
539.364444980 u |
| Formula |
C30H53NO5S |
| InChI |
InChI=1S/C30H53NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-30(33)31-28(27-37(34,35)36)29(32)25-23-21-19-10-8-6-4-2/h8,10-12,14-15,23,25,28-29,32H,3-7,9,13,16-22,24,26-27H2,1-2H3,(H,31,33)(H,34,35,36)/b10-8+,12-11-,15-14-,25-23+ |
| InChIKey |
WKAPWESHZFZHTH-YZNYDGIWNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
