5-Caffeoyl quinic acid, TMS

• Formula: C₃₅H₆₈O₉Si₆
• Molecular weight: 801.4220
• IUPAC Standard InChI: InChI=1S/C35H68O9Si6/c1-45(2,3)39-28-23-22-27(24-29(28)40-46(4,5)6)20-19-21-32(36)38-30-25-35(44-50(16,17)18,34(37)43-49(13,14)15)26-31(41-47(7,8)9)33(30)42-48(10,11)12/h19-20,22-24,30-31,33H,21,25-26H2,1-18H3/b20-19+/t30-,31-,33-,35+/m0/s1 Copy

  
• IUPAC Standard InChIKey: HPWKLMNWHGHVHX-SZHIFFBKSA-N Copy
• Chemical structure:
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Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Wagner, Sefkow, et al., 2003
Wagner, C.; Sefkow, M.; Kopka, J., Construction and application of a mass spectral and retention time index database generated from plant GC/EI-TOF-MS metabolite profiles, Phytochemistry, 2003, 62, 6, 887-900, https://doi.org/10.1016/S0031-9422(02)00703-3 . [all data]

Notes

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• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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