ACCESSION: MSBNK-Fiocruz-FIO01002
RECORD_TITLE: Isosilybin B; 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] CBA83_Isosilybin-B_pos_40eV.txt

CH$NAME: Isosilybin B
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12130
CH$SMILES: COc(c(O)5)cc(cc5)C(O1)C(CO)Oc(c2)c(ccc2[C@@H](O3)[C@@H](O)C(=O)c(c(O)4)c(cc(O)c4)3)1
CH$IUPAC: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1
CH$LINK: KEGG C16808
CH$LINK: INCHIKEY FDQAOULAVFHKBX-DBMPWETRSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$SPLASH: splash10-0w2a-0940000000-9335e06b1d83d0e9d7c7
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  119.044700 1604.000000 31
  121.024300 1610.000000 31
  121.060700 619.000000 12
  122.031900 652.000000 13
  123.040200 964.000000 19
  124.047900 1590.000000 31
  127.035800 626.000000 12
  130.038300 2580.000000 50
  131.046200 7457.000000 144
  132.050400 861.000000 17
  133.025700 3749.000000 73
  133.062100 1743.000000 34
  135.041600 2462.000000 48
  137.057300 13035.000000 252
  138.061300 1149.000000 22
  139.037000 3066.000000 59
  146.034600 1319.000000 26
  147.042700 16068.000000 311
  148.047000 1724.000000 33
  149.022100 19644.000000 380
  149.058500 4718.000000 91
  150.025500 1744.000000 34
  150.065900 4316.000000 84
  151.037100 733.000000 14
  151.073200 1941.000000 38
  152.081600 1062.000000 21
  153.017400 51578.000000 999
  154.020600 3648.000000 71
  155.022200 523.000000 10
  159.043300 2021.000000 39
  161.023000 854.000000 17
  161.059200 10288.000000 199
  162.067000 29857.000000 578
  163.037900 620.000000 12
  163.071900 4063.000000 79
  165.017700 538.000000 10
  165.054300 1404.000000 27
  167.033600 10940.000000 212
  168.037400 951.000000 18
  171.029700 545.000000 11
  173.059500 990.000000 19
  175.039000 1473.000000 29
  177.018600 2768.000000 54
  177.054900 5295.000000 103
  178.060300 1064.000000 21
  179.034600 548.000000 11
  179.070400 1198.000000 23
  180.078200 1674.000000 32
  181.013400 746.000000 14
  183.044800 635.000000 12
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  187.039600 3057.000000 59
  195.029600 15108.000000 293
  195.081200 944.000000 18
  196.033000 1514.000000 29
  197.060200 528.000000 10
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  240.076600 591.000000 11
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  252.078000 3262.000000 63
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  270.089800 1245.000000 24
  271.097600 2084.000000 40
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  283.060900 4030.000000 78
  283.097200 2920.000000 57
  284.064800 836.000000 16
  284.101600 606.000000 12
  285.041000 1985.000000 38
  285.076500 3413.000000 66
  286.046700 809.000000 16
  286.080200 578.000000 11
  287.055800 1341.000000 26
  295.061000 2679.000000 52
  296.065000 550.000000 11
  299.056000 1146.000000 22
  311.055600 3067.000000 59
  312.060100 588.000000 11
  313.070700 1035.000000 20
  315.051600 1012.000000 20
  323.055200 958.000000 19
  351.088300 631.000000 12
  359.090800 1224.000000 24
  363.086200 583.000000 11
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  379.117100 2255.000000 44
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  387.085700 2009.000000 39
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  391.117100 2350.000000 46
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  420.114500 540.000000 10
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  435.105800 641.000000 12
//