ACCESSION: MSBNK-Fiocruz-FIO01015
RECORD_TITLE: Silybin 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] CBA85_Silybin-B_pos_20eV.txt

CH$NAME: Silybin B
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12130
CH$SMILES: COc(c(O)5)cc(cc5)C(O1)C(CO)Oc(c4)c(cc(c4)C(O2)C(O)C(=O)c(c(O)3)c(cc(O)c3)2)1
CH$IUPAC: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)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
CH$LINK: KEGG C07610
CH$LINK: INCHIKEY SEBFKMXJBCUCAI-UHFFFAOYSA-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$SPLASH: splash10-0i11-0922800000-bd151c7634f9d8f9e209
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  123.039000 711.000000 20
  127.035200 391.000000 11
  131.045500 10961.000000 314
  132.049100 1233.000000 35
  133.025200 450.000000 13
  135.040900 684.000000 20
  137.056700 6891.000000 198
  138.060300 862.000000 25
  139.036600 352.000000 10
  147.042200 4252.000000 122
  148.046200 466.000000 13
  149.021700 3336.000000 96
  149.058400 975.000000 28
  150.024800 372.000000 11
  150.065600 716.000000 21
  151.074000 1244.000000 36
  152.080700 469.000000 13
  153.017000 30249.000000 868
  154.020300 2242.000000 64
  161.059200 3283.000000 94
  162.066900 8759.000000 251
  163.074900 34818.000000 999
  164.078300 3823.000000 110
  165.054200 1734.000000 50
  167.033600 2339.000000 67
  168.036800 377.000000 11
  177.018900 559.000000 16
  177.055000 4204.000000 121
  178.061400 1037.000000 30
  179.034100 415.000000 12
  179.070600 4104.000000 118
  180.078500 5994.000000 172
  181.083700 836.000000 24
  195.029900 25192.000000 723
  195.065800 469.000000 13
  196.033200 2342.000000 67
  197.035400 401.000000 12
  203.035300 1291.000000 37
  213.055800 587.000000 17
  215.034700 470.000000 13
  229.051300 1233.000000 35
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  239.072200 995.000000 29
  240.075500 411.000000 12
  241.051400 2577.000000 74
  241.087700 626.000000 18
  242.057200 837.000000 24
  251.071700 971.000000 28
  257.046000 5246.000000 151
  258.049600 979.000000 28
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  259.098400 1259.000000 36
  269.046600 403.000000 12
  269.082300 939.000000 27
  270.088200 564.000000 16
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  302.111900 1767.000000 51
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  405.096700 356.000000 10
  407.111900 4468.000000 128
  408.115200 1065.000000 31
  409.126700 1754.000000 50
  410.131200 556.000000 16
  415.080500 1356.000000 39
  417.095900 838.000000 24
  418.101100 382.000000 11
  419.111900 12503.000000 359
  420.115100 3157.000000 91
  421.118000 514.000000 15
  423.105700 820.000000 24
  429.095900 667.000000 19
  433.090900 12590.000000 361
  434.094000 2784.000000 80
  435.106200 16254.000000 466
  436.110100 4423.000000 127
  437.121900 20887.000000 599
  438.125200 5440.000000 156
  439.128200 926.000000 27
  447.106500 10673.000000 306
  448.109100 2542.000000 73
  449.112100 610.000000 18
  453.116600 3380.000000 97
  454.119200 811.000000 23
  464.110000 384.000000 11
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  467.121900 1681.000000 48
  483.127300 9861.000000 283
  484.130100 2678.000000 77
  485.132100 644.000000 18
//