ACCESSION: MSBNK-Fiocruz-FIO01000
RECORD_TITLE: Isosilybin B; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.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 20 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$SPLASH: splash10-0wms-0924600000-fceeb4f81cf93080338f
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  123.039000 673.000000 14
  131.045200 6067.000000 129
  132.049200 705.000000 15
  133.024800 510.000000 11
  135.040300 904.000000 19
  137.056700 10379.000000 221
  138.060500 792.000000 17
  139.035900 479.000000 10
  147.042200 17889.000000 382
  148.045700 1678.000000 36
  149.021600 3045.000000 65
  149.058400 1299.000000 28
  150.065000 697.000000 15
  151.073500 1547.000000 33
  152.080700 519.000000 11
  153.017000 46830.000000 999
  154.020300 3712.000000 79
  155.022200 559.000000 12
  161.059000 5046.000000 108
  162.066900 10536.000000 225
  163.074800 19950.000000 426
  164.078200 1766.000000 38
  165.054300 2379.000000 51
  167.033400 2674.000000 57
  177.018600 1473.000000 31
  177.054900 4787.000000 102
  178.061400 1259.000000 27
  179.034900 653.000000 14
  179.070400 4539.000000 97
  180.078400 6330.000000 135
  181.083400 925.000000 20
  187.039700 755.000000 16
  195.029900 26313.000000 561
  196.033400 2592.000000 55
  197.034500 480.000000 10
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  239.071800 1226.000000 26
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  417.095000 580.000000 12
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  429.095600 569.000000 12
  433.089800 2369.000000 51
  434.094600 697.000000 15
  435.105600 15150.000000 323
  436.110200 4605.000000 98
  437.121400 15865.000000 338
  438.124900 4049.000000 86
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  447.105900 10985.000000 234
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//