ACCESSION: MSBNK-Fiocruz-FIO01087
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_neg_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 NEGATIVE
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$SPLASH: splash10-014i-0920000000-93ca52217fa4fd902b51
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  117.034200 10216.000000 20
  119.049900 503188.000000 999
  119.061800 16284.000000 32
  120.053200 48376.000000 96
  121.029200 6348.000000 13
  131.013600 18788.000000 37
  131.049900 5780.000000 11
  133.065800 47552.000000 94
  134.069500 5592.000000 11
  135.008600 5460.000000 11
  145.029500 21552.000000 43
  147.045100 7276.000000 14
  149.024500 9480.000000 19
  149.996000 23796.000000 47
  157.066100 35048.000000 70
  159.045400 28096.000000 56
  159.081800 11236.000000 22
  161.024600 10772.000000 21
  161.061300 7340.000000 15
  162.068700 22652.000000 45
  163.004000 81932.000000 163
  164.008500 9624.000000 19
  165.092400 55720.000000 111
  166.096000 8820.000000 18
  173.061100 17864.000000 35
  174.067800 6816.000000 14
  175.004000 174524.000000 346
  175.040400 28692.000000 57
  176.008300 22056.000000 44
  176.084000 7244.000000 14
  177.019200 16992.000000 34
  187.040400 6260.000000 12
  189.019800 36304.000000 72
  189.056100 41480.000000 82
  189.092400 38872.000000 77
  190.025200 5748.000000 11
  190.063800 68192.000000 135
  190.095800 6628.000000 13
  191.068000 10596.000000 21
  201.055600 6596.000000 13
  203.035300 59580.000000 118
  203.071900 17768.000000 35
  204.040800 12020.000000 24
  204.078500 7984.000000 16
  207.103300 5160.000000 10
  217.051100 31884.000000 63
  218.058500 37800.000000 75
  219.065300 12272.000000 24
  231.066300 7996.000000 16
  232.074200 17000.000000 34
  233.081900 45116.000000 90
  234.085500 7428.000000 15
  241.051300 7272.000000 14
  247.097500 9856.000000 20
  267.066400 20236.000000 40
  269.045600 9772.000000 19
  283.060900 27640.000000 55
  284.064500 5620.000000 11
  295.060900 82028.000000 163
  296.064500 18088.000000 36
  323.091900 16052.000000 32
  337.107600 7700.000000 15
//