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SL 12:0;O/16:2;O
SpectraBase Compound ID 4sXb0JH47s5
InChI InChI=1S/C28H53NO6S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-27(31)28(32)29-25(24-36(33,34)35)26(30)22-20-18-16-10-8-6-4-2/h14-15,19,21,25-27,30-31H,3-13,16-18,20,22-24H2,1-2H3,(H,29,32)(H,33,34,35)/b15-14-,21-19-
InChIKey HPPQDQZTEMAJOR-BAVUERNLNA-N
Mol Weight 531.8 g/mol
Molecular Formula C28H53NO6S
Exact Mass 531.35936 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID EmNpfkK6KgW
Name SL 12:0;O/16:2;O
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 531.359359599 u
Formula C28H53NO6S
InChI InChI=1S/C28H53NO6S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-27(31)28(32)29-25(24-36(33,34)35)26(30)22-20-18-16-10-8-6-4-2/h14-15,19,21,25-27,30-31H,3-13,16-18,20,22-24H2,1-2H3,(H,29,32)(H,33,34,35)/b15-14-,21-19-
InChIKey HPPQDQZTEMAJOR-BAVUERNLNA-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 CCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES