| SpectraBase Spectrum ID |
3HekxMtSsWl |
| Name |
SL 17:3;O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
579.395745108 u |
| Formula |
C33H57NO5S |
| InChI |
InChI=1S/C33H57NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)34-31(30-40(37,38)39)32(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9-10,12-13,15,18,20,26,28,31-32,35H,3-6,8,11,14,16-17,19,21-25,27,29-30H2,1-2H3,(H,34,36)(H,37,38,39)/b9-7-,12-10+,15-13-,20-18+,28-26+ |
| InChIKey |
XNTAQRFMANSJOS-AAYBCCSKNA-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 |
CCCC\C=C\CC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
