| SpectraBase Spectrum ID |
GGPeVtA31f2 |
| Name |
SL 12:2;O/15:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
499.333144851 u |
| Formula |
C27H49NO5S |
| InChI |
InChI=1S/C27H49NO5S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-27(30)28-25(24-34(31,32)33)26(29)22-20-18-16-10-8-6-4-2/h8,10-12,20,22,25-26,29H,3-7,9,13-19,21,23-24H2,1-2H3,(H,28,30)(H,31,32,33)/b10-8+,12-11-,22-20+ |
| InChIKey |
JUOURCIYLOGPSK-IMFZLKGGNA-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/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 |
