| SpectraBase Spectrum ID |
Leszz76m8mE |
| Name |
SL 12:2;O/25:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
655.484560114 u |
| Formula |
C37H69NO6S |
| InChI |
InChI=1S/C37H69NO6S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-36(40)37(41)38-34(33-45(42,43)44)35(39)31-29-27-25-10-8-6-4-2/h8,10,19-20,29,31,34-36,39-40H,3-7,9,11-18,21-28,30,32-33H2,1-2H3,(H,38,41)(H,42,43,44)/b10-8+,20-19-,31-29+ |
| InChIKey |
NNXMDUGQJCYCMT-KTEMZBIENA-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 |
CCCCCCCCCCCCC\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 |
