ACCESSION: MSBNK-Fiocruz-FIO01086
RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV.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 30 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$SPLASH: splash10-0159-0982000000-93011d4a6e4f83a4a6e2
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  117.033800 5012.000000 11
  119.049700 442692.000000 999
  119.061300 16732.000000 38
  120.053100 42960.000000 97
  133.065800 40504.000000 91
  145.029700 28808.000000 65
  149.995900 15784.000000 36
  157.066300 12256.000000 28
  159.045500 9044.000000 20
  159.081900 16020.000000 36
  162.068800 7776.000000 18
  163.004000 39948.000000 90
  164.009900 5256.000000 12
  165.092500 83268.000000 188
  166.095800 11408.000000 26
  173.061300 16796.000000 38
  174.068600 10108.000000 23
  175.004200 61436.000000 139
  175.040300 7512.000000 17
  176.008700 6248.000000 14
  177.019600 7292.000000 16
  189.020400 8572.000000 19
  189.056400 13920.000000 31
  189.092800 71328.000000 161
  190.027300 7132.000000 16
  190.064100 76452.000000 173
  190.096100 9904.000000 22
  191.035200 4992.000000 11
  191.068200 11232.000000 25
  201.056500 8436.000000 19
  203.035700 22196.000000 50
  203.072000 9088.000000 21
  204.042000 7800.000000 18
  204.079300 11524.000000 26
  205.087200 9836.000000 22
  207.103400 12744.000000 29
  217.050900 12648.000000 29
  218.058800 116576.000000 263
  219.063900 24952.000000 56
  231.066500 6092.000000 14
  232.074600 26016.000000 59
  233.082400 406372.000000 917
  234.085700 67236.000000 152
  235.088000 6228.000000 14
  247.097900 33464.000000 76
  248.100900 6656.000000 15
  249.113700 14288.000000 32
  251.071300 4460.000000 10
  251.092900 9760.000000 22
  267.066900 5292.000000 12
  269.045400 5192.000000 12
  270.052900 14312.000000 32
  277.123300 7312.000000 17
  283.061100 39440.000000 89
  284.064100 7128.000000 16
  295.060900 125908.000000 284
  296.064300 30188.000000 68
  309.149100 10396.000000 23
  310.120900 11268.000000 25
  311.128100 18388.000000 41
  323.091700 17376.000000 39
  337.107000 5552.000000 13
  338.114300 8212.000000 19
  353.138500 171316.000000 387
  354.141600 46684.000000 105
  355.145300 5356.000000 12
//