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SL 21:3;O/13:0;O

View entire compound with spectra: 3 MS (LC)

SL 21:3;O/13:0;O
SpectraBase Compound ID 31aMSjlCTLM
InChI InChI=1S/C34H63NO6S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-32(36)31(30-42(39,40)41)35-34(38)33(37)29-27-25-23-20-12-10-8-6-4-2/h15-16,19,21,26,28,31-33,36-37H,3-14,17-18,20,22-25,27,29-30H2,1-2H3,(H,35,38)(H,39,40,41)/b16-15+,21-19+,28-26+
InChIKey MMEYSSPFHLWLKA-INWREXHKNA-N
Mol Weight 613.9 g/mol
Molecular Formula C34H63NO6S
Exact Mass 613.43761 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 8PMFu0tr15j
Name SL 21:3;O/13:0;O
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 613.437609921 u
Formula C34H63NO6S
InChI InChI=1S/C34H63NO6S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-32(36)31(30-42(39,40)41)35-34(38)33(37)29-27-25-23-20-12-10-8-6-4-2/h15-16,19,21,26,28,31-33,36-37H,3-14,17-18,20,22-25,27,29-30H2,1-2H3,(H,35,38)(H,39,40,41)/b16-15+,21-19+,28-26+
InChIKey MMEYSSPFHLWLKA-INWREXHKNA-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 CCCCCCCCCCCC(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