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SL 12:1;O/22:3

View entire compound with spectra: 3 MS (LC)

SL 12:1;O/22:3
SpectraBase Compound ID AKXJUnvdmOQ
InChI InChI=1S/C34H61NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-34(37)35-32(31-41(38,39)40)33(36)29-27-25-23-10-8-6-4-2/h11-12,14-15,17-18,27,29,32-33,36H,3-10,13,16,19-26,28,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b12-11-,15-14-,18-17-,29-27+
InChIKey MBDWGFLBZZYWEX-JTHNYZMUNA-N
Mol Weight 595.9 g/mol
Molecular Formula C34H61NO5S
Exact Mass 595.427045 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID AotueZ3uRTn
Name SL 12:1;O/22:3
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 595.427045237 u
Formula C34H61NO5S
InChI InChI=1S/C34H61NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-34(37)35-32(31-41(38,39)40)33(36)29-27-25-23-10-8-6-4-2/h11-12,14-15,17-18,27,29,32-33,36H,3-10,13,16,19-26,28,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b12-11-,15-14-,18-17-,29-27+
InChIKey MBDWGFLBZZYWEX-JTHNYZMUNA-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 CCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES