MassBank Record: PB004943



 Xanthohumol; LC-ESI-QQ; MS2; CE:25 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004943
RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0159-0981000000-c78fd55b14d98033f180 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 97.000 31.306 2 98.000 13.363 0 119.000 10000.000 999 120.000 19.459 0 121.000 56.644 4 129.000 30.017 2 131.000 56.131 4 132.000 18.298 0 133.000 443.989 43 134.000 23.198 1 135.000 29.653 1 137.000 32.729 2 138.000 89.025 7 139.000 13.157 0 145.000 363.674 35 146.000 50.122 4 147.000 18.014 0 148.000 68.443 5 149.000 19.024 0 150.000 184.015 17 151.000 39.258 2 157.000 143.500 13 159.000 377.932 36 160.000 38.864 2 161.000 188.176 17 162.000 104.069 9 163.000 946.610 93 164.000 61.029 5 165.000 1308.779 129 169.000 18.286 0 171.000 23.563 1 173.000 304.030 29 174.000 194.612 18 175.000 1806.956 179 176.000 176.764 16 177.000 158.873 14 182.000 15.947 0 185.000 17.283 0 187.000 49.927 3 189.000 2129.608 211 190.000 1052.261 104 191.000 105.517 9 192.000 140.071 13 197.000 31.997 2 199.000 65.294 5 200.000 38.563 2 201.000 142.073 13 203.000 758.755 74 204.000 285.596 27 205.000 201.037 19 207.000 172.498 16 208.000 36.215 2 209.000 63.618 5 211.000 35.379 2 213.000 49.776 3 217.000 128.500 11 218.000 2517.148 250 219.000 110.338 10 223.000 10.076 0 225.000 10.426 0 231.000 104.601 9 232.000 258.759 24 233.000 9116.499 910 238.000 13.534 0 239.000 30.226 2 241.000 112.711 10 242.000 59.225 4 247.000 585.542 57 251.000 166.594 15 253.000 108.140 9 254.000 14.762 0 255.000 61.624 5 257.000 17.080 0 259.000 21.571 1 265.000 27.433 1 266.000 15.664 0 267.000 64.724 5 268.000 19.398 0 269.000 69.044 5 270.000 229.327 21 277.000 209.463 19 281.000 40.799 3 282.000 29.677 1 283.000 675.985 66 291.000 11.914 0 293.000 96.099 8 295.000 2406.269 239 296.000 109.743 9 297.000 10.492 0 309.000 81.209 7 310.000 175.330 16 311.000 321.641 31 321.000 22.428 1 323.000 216.353 20 325.000 62.525 5 337.000 36.949 2 338.000 38.599 2 353.000 2059.917 204 //