| SpectraBase Spectrum ID |
ArNLcp5pyoD |
| Name |
SL 21:3;O/17:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
669.500210178 u |
| Formula |
C38H71NO6S |
| InChI |
InChI=1S/C38H71NO6S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(40)35(34-46(43,44)45)39-38(42)37(41)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h17-18,22,24,30,32,35-37,40-41H,3-16,19-21,23,25-29,31,33-34H2,1-2H3,(H,39,42)(H,43,44,45)/b18-17+,24-22+,32-30+ |
| InChIKey |
QWZNHZVVYNJVGQ-BWIGXNMLNA-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 |
CCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
