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SL 13:0;O/24:3
SpectraBase Compound ID AJpWetMMXVm
InChI InChI=1S/C37H69NO5S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-26-12-10-8-6-4-2/h14-15,17-18,20-21,35-36,39H,3-13,16,19,22-34H2,1-2H3,(H,38,40)(H,41,42,43)/b15-14-,18-17-,21-20-
InChIKey ZVAVSLFGXFDYAF-SKFHMOIXNA-N
Mol Weight 640.0 g/mol
Molecular Formula C37H69NO5S
Exact Mass 639.489645 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3W0ZlpKdWaw
Name SL 13:0;O/24:3
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 639.489645495 u
Formula C37H69NO5S
InChI InChI=1S/C37H69NO5S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-26-12-10-8-6-4-2/h14-15,17-18,20-21,35-36,39H,3-13,16,19,22-34H2,1-2H3,(H,38,40)(H,41,42,43)/b15-14-,18-17-,21-20-
InChIKey ZVAVSLFGXFDYAF-SKFHMOIXNA-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 CCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES