MassBank Record: PB004942



 Xanthohumol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004942
RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 4121
COMMENT: CONFIDENCE: confident structure

CH$NAME: Xanthohumol CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CH$COMPOUND_CLASS: Natural Product; Chalcones CH$FORMULA: C21H22O5 CH$EXACT_MASS: 354.14672 CH$SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C 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: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N CH$LINK: PUBCHEM CID:639665
AC$INSTRUMENT: TSQ QUANTUM AM AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0ue9-0497000000-dec7e1db8ee3c405c5da PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 119.000 4395.350 438 121.000 12.203 0 125.000 16.307 0 133.000 98.614 8 134.000 20.686 1 138.000 16.993 0 145.000 170.129 16 148.000 15.380 0 149.000 17.131 0 150.000 40.842 3 157.000 33.663 2 159.000 83.963 7 161.000 17.828 0 162.000 25.454 1 163.000 79.208 6 165.000 353.566 34 171.000 12.077 0 172.000 12.291 0 173.000 90.180 8 174.000 31.946 2 175.000 225.343 21 176.000 11.705 0 177.000 34.793 2 185.000 18.098 0 189.000 518.760 50 190.000 143.564 13 192.000 39.269 2 195.000 11.183 0 200.000 13.248 0 201.000 82.640 7 203.000 108.025 9 204.000 49.670 3 205.000 66.714 5 207.000 53.319 4 218.000 758.735 74 219.000 36.383 2 224.000 11.436 0 231.000 18.043 0 232.000 58.870 4 233.000 9120.136 911 241.000 13.514 0 244.000 17.858 0 247.000 299.543 28 251.000 17.628 0 268.000 29.437 1 269.000 11.788 0 270.000 75.840 6 277.000 78.160 6 281.000 25.887 1 283.000 224.240 21 293.000 38.638 2 294.000 24.935 1 295.000 769.928 75 298.000 20.783 1 309.000 128.893 11 310.000 33.569 2 311.000 54.583 4 323.000 50.440 4 325.000 15.862 0 335.000 16.549 0 338.000 136.281 12 353.000 10000.000 999 //