ACCESSION: MSBNK-Fiocruz-FIO01027
RECORD_TITLE: Isosilybin A; 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] CBA86_Isosilybin-A_pos_40eV.txt

CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12133
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 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$SPLASH: splash10-0w2a-0940000000-cf0605a3aa7d3701e666
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  119.045200 2093.000000 33
  121.024800 1958.000000 31
  121.060700 690.000000 11
  122.031600 757.000000 12
  123.040600 1159.000000 18
  124.048400 1805.000000 28
  130.038500 3302.000000 51
  131.046400 8669.000000 135
  132.051900 949.000000 15
  133.025800 4205.000000 66
  133.062100 2247.000000 35
  134.031200 679.000000 11
  135.042000 2816.000000 44
  137.057800 15030.000000 234
  138.061500 1539.000000 24
  139.037300 4059.000000 63
  146.035100 1458.000000 23
  147.043000 19029.000000 297
  148.047000 2142.000000 33
  149.022400 24656.000000 384
  149.058600 5481.000000 85
  150.026300 2509.000000 39
  150.066300 6090.000000 95
  151.037500 1050.000000 16
  151.073500 2471.000000 39
  152.081700 1548.000000 24
  153.017600 64080.000000 999
  154.021100 4163.000000 65
  155.022600 694.000000 11
  159.043600 2383.000000 37
  161.023000 1229.000000 19
  161.059500 13813.000000 215
  162.067400 37991.000000 592
  163.038900 802.000000 13
  163.072300 5019.000000 78
  165.055000 1963.000000 31
  167.034000 13808.000000 215
  168.038000 1368.000000 21
  173.059900 1255.000000 20
  175.039300 1383.000000 22
  177.018800 3581.000000 56
  177.055000 6628.000000 103
  178.060900 1208.000000 19
  179.034300 754.000000 12
  179.070500 1247.000000 19
  180.078700 2329.000000 36
  181.013200 898.000000 14
  183.045000 791.000000 12
  187.039900 3490.000000 54
  195.030000 18873.000000 294
  195.081600 1001.000000 16
  196.033000 1700.000000 27
  201.055900 6134.000000 96
  202.059600 885.000000 14
  203.035000 1752.000000 27
  205.065800 852.000000 13
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  213.056200 4636.000000 72
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  230.055100 2067.000000 32
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  241.051100 7115.000000 111
  242.057900 2998.000000 47
  243.064000 691.000000 11
  251.071700 8323.000000 130
  252.078600 4336.000000 68
  253.085700 1673.000000 26
  255.067000 5369.000000 84
  255.103000 828.000000 13
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  257.046100 16263.000000 254
  258.051000 3032.000000 47
  259.060500 1819.000000 28
  263.071900 651.000000 10
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  265.087100 645.000000 10
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  271.097800 2693.000000 42
  279.066700 5213.000000 81
  280.070300 924.000000 14
  281.082300 1152.000000 18
  283.061800 5465.000000 85
  283.097600 3265.000000 51
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  285.077300 4232.000000 66
  286.047700 1135.000000 18
  286.081100 775.000000 12
  287.055800 1497.000000 23
  295.061300 3204.000000 50
  296.065900 667.000000 10
  299.056300 1457.000000 23
  311.055800 3499.000000 55
  312.059300 732.000000 11
  313.072600 1468.000000 23
  315.051500 1075.000000 17
  323.057000 1294.000000 20
  359.092300 1598.000000 25
  363.087600 723.000000 11
  379.117500 2220.000000 35
  380.121000 744.000000 12
  387.086900 2505.000000 39
  391.118000 2856.000000 45
  407.112600 1268.000000 20
  415.081900 674.000000 11
  419.111900 2286.000000 36
  420.115100 650.000000 10
  433.091500 755.000000 12
  435.106700 807.000000 13
//