ACCESSION: MSBNK-Fiocruz-FIO01025
RECORD_TITLE: Isosilybin A; 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] CBA86_Isosilybin-A_pos_20eV.txt

CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12131
CH$SMILES: COc(c(O)5)cc(cc5)C(O1)C(CO)Oc(c2)c(ccc2C(O3)C(O)C(=O)c(c(O)4)c(cc(O)c4)3)1
CH$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-/m1/s1
CH$LINK: INCHIKEY FDQAOULAVFHKBX-HKTJVKLFSA-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$SPLASH: splash10-0wms-0923600000-b2e58000928a8c5b7fd9
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  123.039400 898.000000 15
  131.045600 7792.000000 131
  132.048900 714.000000 12
  133.025100 640.000000 11
  135.041000 1461.000000 24
  137.056800 12488.000000 209
  138.060400 1166.000000 20
  147.042300 21108.000000 354
  148.045900 2214.000000 37
  149.021700 3777.000000 63
  149.057600 1470.000000 25
  150.065200 1019.000000 17
  151.073700 1755.000000 29
  153.017000 59604.000000 999
  154.020200 4517.000000 76
  155.021900 633.000000 11
  161.059100 6735.000000 113
  162.066600 12537.000000 210
  163.074700 25532.000000 428
  164.078000 2202.000000 37
  165.054200 3042.000000 51
  167.033500 3801.000000 64
  177.018600 1754.000000 29
  177.054700 5858.000000 98
  178.061000 1517.000000 25
  179.034200 780.000000 13
  179.070400 6227.000000 104
  180.078200 7395.000000 124
  181.083000 939.000000 16
  187.039500 922.000000 15
  195.029700 34181.000000 573
  196.032700 3161.000000 53
  203.034800 1457.000000 24
  215.034700 597.000000 10
  229.051000 1117.000000 19
  233.045800 1258.000000 21
  239.071400 1691.000000 28
  241.050700 1405.000000 24
  241.087500 666.000000 11
  242.056200 612.000000 10
  251.071000 1014.000000 17
  253.086400 615.000000 10
  257.045700 10050.000000 168
  258.048700 1488.000000 25
  259.060400 1034.000000 17
  259.097800 1655.000000 28
  269.046400 918.000000 15
  269.082600 808.000000 14
  271.097900 5214.000000 87
  272.100700 812.000000 14
  279.065600 672.000000 11
  281.082200 1367.000000 23
  283.061400 9463.000000 159
  283.097500 10198.000000 171
  284.065000 1584.000000 27
  284.100700 1666.000000 28
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  285.076300 3352.000000 56
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  301.107500 2792.000000 47
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  311.055800 26127.000000 438
  311.089600 1056.000000 18
  312.058900 4593.000000 77
  313.071000 5908.000000 99
  314.074500 1105.000000 19
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  321.076900 809.000000 14
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  327.086900 3076.000000 52
  328.090200 616.000000 10
  329.066200 21880.000000 367
  330.069300 4022.000000 67
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  339.086200 1380.000000 23
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  342.069700 1078.000000 18
  357.097000 3010.000000 50
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  363.085900 961.000000 16
  387.085500 2558.000000 43
  388.088700 658.000000 11
  391.116400 2408.000000 40
  392.120700 654.000000 11
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  407.112200 4810.000000 81
  408.114800 1305.000000 22
  409.126900 1229.000000 21
  415.079200 958.000000 16
  417.094000 695.000000 12
  419.111600 24240.000000 406
  420.115100 5615.000000 94
  421.117800 1174.000000 20
  423.105600 851.000000 14
  429.095900 683.000000 11
  433.090900 3435.000000 58
  434.094300 976.000000 16
  435.106400 18610.000000 312
  436.110400 5429.000000 91
  437.121700 20315.000000 340
  438.124900 4622.000000 77
  439.128200 1000.000000 17
  447.106200 14546.000000 244
  448.109800 3769.000000 63
  449.111600 774.000000 13
  453.116400 4061.000000 68
  454.120400 1138.000000 19
  465.116700 24941.000000 418
  466.120300 6153.000000 103
  467.122400 1148.000000 19
  483.127200 18367.000000 308
  484.130600 5197.000000 87
  485.132600 1138.000000 19
//