ACCESSION: MSBNK-Fiocruz-FIO01001
RECORD_TITLE: Isosilybin B; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV.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 30 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$SPLASH: splash10-0w2a-0941100000-f23c229e5a3097bf102b
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  119.045100 1609.000000 20
  121.024600 1099.000000 14
  123.040500 1304.000000 16
  124.048500 1363.000000 17
  127.036000 952.000000 12
  130.038800 1117.000000 14
  131.046600 13308.000000 168
  132.050600 1269.000000 16
  133.026100 2947.000000 37
  133.062500 1535.000000 19
  135.041800 2729.000000 34
  137.057800 20508.000000 259
  138.061500 1593.000000 20
  139.037200 2330.000000 29
  147.042900 22552.000000 285
  148.047000 2225.000000 28
  149.022300 18169.000000 230
  149.058600 4204.000000 53
  150.025800 1435.000000 18
  150.066300 4450.000000 56
  151.037900 930.000000 12
  151.074100 3466.000000 44
  152.081900 2038.000000 26
  153.017600 79059.000000 999
  154.020800 5723.000000 72
  159.044000 958.000000 12
  161.023600 799.000000 10
  161.059500 17508.000000 221
  162.067200 35828.000000 453
  163.039900 801.000000 10
  163.074100 11064.000000 140
  164.077900 940.000000 12
  165.054400 3762.000000 48
  167.033900 14285.000000 181
  168.037400 1465.000000 19
  175.039100 1195.000000 15
  177.018700 4466.000000 56
  177.055000 9759.000000 123
  178.061700 2251.000000 28
  179.034400 1113.000000 14
  179.070500 3715.000000 47
  180.078500 7318.000000 92
  181.082500 963.000000 12
  187.039600 3527.000000 45
  195.029800 36983.000000 467
  196.033200 3543.000000 45
  201.055600 2884.000000 36
  203.034700 3206.000000 41
  213.055700 2607.000000 33
  215.035000 1032.000000 13
  229.050800 9489.000000 120
  230.053700 1143.000000 14
  231.066500 1784.000000 23
  233.046500 1081.000000 14
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  270.089900 2551.000000 32
  271.061700 795.000000 10
  271.097600 6432.000000 81
  272.100500 1323.000000 17
  279.066300 4658.000000 59
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  307.061500 1190.000000 15
  309.076600 990.000000 13
  311.055900 13265.000000 168
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  312.059300 2476.000000 31
  313.071100 5690.000000 72
  314.074500 1180.000000 15
  315.050900 1992.000000 25
  323.055700 2446.000000 31
  327.086800 2185.000000 28
  329.066100 3447.000000 44
  341.066000 2697.000000 34
  359.088300 953.000000 12
  363.086200 1901.000000 24
  377.102500 1711.000000 22
  379.117100 2017.000000 25
  387.086400 6420.000000 81
  388.089000 1777.000000 22
  389.100700 809.000000 10
  391.117800 9138.000000 115
  392.120700 2045.000000 26
  401.101300 877.000000 11
  405.095800 823.000000 10
  407.112100 6789.000000 86
  408.115300 1694.000000 21
  409.126200 1299.000000 16
  415.081000 2274.000000 29
  418.103300 1712.000000 22
  419.111800 22162.000000 280
  420.115300 5057.000000 64
  421.117100 961.000000 12
  433.091000 3849.000000 49
  434.094600 1201.000000 15
  435.106400 6786.000000 86
  436.111400 2645.000000 33
  437.121900 6393.000000 81
  438.125400 1582.000000 20
  447.106400 3785.000000 48
  448.110000 977.000000 12
  465.117000 2298.000000 29
//