| SpectraBase Spectrum ID |
AYx7OJlwBUL |
| Name |
SL 13:0;O/26:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
667.520945624 u |
| Formula |
C39H73NO5S |
| InChI |
InChI=1S/C39H73NO5S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-39(42)40-37(36-46(43,44)45)38(41)34-32-30-28-12-10-8-6-4-2/h14-15,17-18,20-21,37-38,41H,3-13,16,19,22-36H2,1-2H3,(H,40,42)(H,43,44,45)/b15-14-,18-17-,21-20- |
| InChIKey |
WYMQYALRDKHDSM-SKFHMOIXNA-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 |
CCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
