ACCESSION: MSBNK-Fiocruz-FIO01088
RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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_50eV.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 50 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$SPLASH: splash10-014i-0910000000-880315b887c85a4f06d6
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  117.034300 10456.000000 36
  119.013600 3116.000000 11
  119.050200 287956.000000 999
  120.053400 27732.000000 96
  121.029500 6412.000000 22
  131.014100 43336.000000 150
  131.050500 10936.000000 38
  132.019800 6652.000000 23
  133.029300 4120.000000 14
  133.066200 23676.000000 82
  134.069500 3072.000000 11
  135.009200 12976.000000 45
  135.045600 5368.000000 19
  137.025000 4268.000000 15
  143.050700 6260.000000 22
  145.030400 14864.000000 52
  145.066400 4048.000000 14
  147.046200 6600.000000 23
  148.017600 3644.000000 13
  149.025100 13904.000000 48
  149.996700 9944.000000 34
  155.050900 2908.000000 10
  157.066900 25332.000000 88
  158.038400 3920.000000 14
  158.069700 3656.000000 13
  159.046100 30212.000000 105
  160.017500 4892.000000 17
  160.049800 3716.000000 13
  161.025500 12232.000000 42
  161.062200 10840.000000 38
  162.069100 10296.000000 36
  163.004700 54156.000000 188
  163.040800 3492.000000 12
  164.008900 5672.000000 20
  165.093000 9832.000000 34
  171.045900 3196.000000 11
  173.061900 11640.000000 40
  174.033300 3168.000000 11
  175.004800 130720.000000 454
  175.041300 21520.000000 75
  175.077500 3624.000000 13
  176.009400 15412.000000 53
  176.045400 3404.000000 12
  176.084600 3744.000000 13
  177.020300 13088.000000 45
  185.062100 3136.000000 11
  187.041300 15688.000000 54
  188.012900 4480.000000 16
  188.046800 3168.000000 11
  189.020500 24876.000000 86
  189.056900 36640.000000 127
  189.093200 9204.000000 32
  190.024900 3000.000000 10
  190.063900 13876.000000 48
  191.035700 6580.000000 23
  193.015200 3292.000000 11
  199.041900 2932.000000 10
  201.056200 3504.000000 12
  203.036300 32716.000000 114
  203.072800 9680.000000 34
  204.040300 4728.000000 16
  217.052100 17964.000000 62
  218.057400 4452.000000 15
  219.066800 3264.000000 11
  225.056900 4864.000000 17
  231.067400 3452.000000 12
  239.072600 4896.000000 17
  241.051300 3440.000000 12
  253.051600 3800.000000 13
  267.067100 16568.000000 57
  268.070800 3096.000000 11
  269.045600 3820.000000 13
  283.061900 4200.000000 15
  295.062100 13392.000000 46
  337.108100 3480.000000 12
//