ACCESSION: MSBNK-IPB_Halle-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)OC)C(=O)/C=C/C2=CC=C(C=C2)O)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$LINK: PUBCHEM CID:639665
CH$LINK: COMPTOX DTXSID00893171

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
//