| SpectraBase Spectrum ID |
9IVGmZ5NGuX |
| Name |
SL 12:0;O/26:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
671.515860243 u |
| Formula |
C38H73NO6S |
| InChI |
InChI=1S/C38H73NO6S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37(41)38(42)39-35(34-46(43,44)45)36(40)32-30-28-26-10-8-6-4-2/h17-18,20-21,35-37,40-41H,3-16,19,22-34H2,1-2H3,(H,39,42)(H,43,44,45)/b18-17-,21-20- |
| InChIKey |
SXAGXLAEMGWUFR-KSWDIIKGNA-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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
