SpectraBase Compound ID | HnLHDVCCai8 |
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InChI | InChI=1S/C27H55NO6S/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-26(30)27(31)28-24(23-35(32,33)34)25(29)21-19-17-10-8-6-4-2/h24-26,29-30H,3-23H2,1-2H3,(H,28,31)(H,32,33,34) |
InChIKey | VQZAFCRVYWULHS-UHFFFAOYNA-N |
Mol Weight | 521.8 g/mol |
Molecular Formula | C27H55NO6S |
Exact Mass | 521.37501 g/mol |
SpectraBase Spectrum ID | 6b2MYxrDEi3 |
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Name | SL 11:0;O/16:0;O |
Classification | Sphingolipids [SP] |
Comments | Sulfonolipid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 521.375009663 u |
Formula | C27H55NO6S |
InChI | InChI=1S/C27H55NO6S/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-26(30)27(31)28-24(23-35(32,33)34)25(29)21-19-17-10-8-6-4-2/h24-26,29-30H,3-23H2,1-2H3,(H,28,31)(H,32,33,34) |
InChIKey | VQZAFCRVYWULHS-UHFFFAOYNA-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 | CCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)CCCCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |