| SpectraBase Spectrum ID |
AgqtrNcba8R |
| Name |
SL 12:2;O/18:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
557.375009663 u |
| Formula |
C30H55NO6S |
| InChI |
InChI=1S/C30H55NO6S/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-29(33)30(34)31-27(26-38(35,36)37)28(32)24-22-20-18-10-8-6-4-2/h8,10,12-13,22,24,27-29,32-33H,3-7,9,11,14-21,23,25-26H2,1-2H3,(H,31,34)(H,35,36,37)/b10-8+,13-12-,24-22+ |
| InChIKey |
PZHLHFFDEBPKSL-IBQKUMEVNA-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 |
CCCCCC\C=C/CCCCCCCCC(O)C(=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 |
