This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. Matomo enables us to evaluate the use of our website in compliance with GDPR (Directive 95/46/EC). Data Privacy Policy
This banner can be opend with the 'Data Privacy'-button. Your consent to the use of Matomo can be revoked any time. To make that choice, please un-check below.

MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Fiocruz-FIO01082

Xanthohumol; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV

Mass Spectrum
160.0180.0200.0220.0240.0260.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fiocruz-FIO01082
RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA95_Xanthohumol_pos_40eV.txt

CH$NAME: Xanthohumol
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C21H22O5
CH$EXACT_MASS: 354.14672
CH$SMILES: CC(C)=CCc(c(O)1)c(O)c(C(=O)C=Cc(c2)ccc(O)c2)c(OC)c1
CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
CH$LINK: KEGG C16417
CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-004i-0900000000-b52b3d3c882395249e5f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  151.037600 23969.000000 35
  179.034600 682472.000000 999
  179.052000 18167.000000 27
  179.064700 22263.000000 33
  179.085500 22115.000000 32
  179.369700 7972.000000 12
  180.037600 74289.000000 109
  181.039200 7914.000000 12
  197.045200 26980.000000 39
  257.082100 7185.000000 11
//

Imprint Feedback
system version 2.2.8

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo