ACCESSION: MSBNK-Fiocruz-FIO01003
RECORD_TITLE: Isosilybin B; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.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 50 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$SPLASH: splash10-0gvk-0930000000-a2d3d57470954e623f56
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  115.048200 693.000000 11
  119.044100 2971.000000 47
  121.023700 4088.000000 65
  121.060000 1331.000000 21
  122.030500 1103.000000 17
  123.039300 1002.000000 16
  124.047400 2095.000000 33
  127.035400 689.000000 11
  130.037900 7084.000000 112
  131.045400 7679.000000 121
  132.050900 1212.000000 19
  133.025100 5591.000000 88
  133.061500 2223.000000 35
  134.031400 926.000000 15
  135.040800 3228.000000 51
  137.056900 14637.000000 231
  138.060700 1360.000000 21
  139.036600 5640.000000 89
  145.062700 1129.000000 18
  146.034300 3612.000000 57
  147.042300 26462.000000 418
  148.046600 3243.000000 51
  149.021800 28278.000000 447
  149.058000 8368.000000 132
  150.025500 2643.000000 42
  150.065700 8323.000000 131
  151.037500 942.000000 15
  151.072700 1837.000000 29
  152.080600 744.000000 12
  153.017100 63251.000000 999
  154.020400 4398.000000 69
  155.048400 1413.000000 22
  157.063200 1190.000000 19
  159.043300 3780.000000 60
  160.048600 707.000000 11
  161.022400 1511.000000 24
  161.059000 9876.000000 156
  162.066800 32533.000000 514
  163.038500 1032.000000 16
  163.070700 3461.000000 55
  165.054700 874.000000 14
  165.069000 1077.000000 17
  167.033500 9563.000000 151
  167.085200 1547.000000 24
  168.036700 762.000000 12
  173.059800 3505.000000 55
  175.038800 1284.000000 20
  177.018100 2257.000000 36
  177.054800 4070.000000 64
  178.060000 786.000000 12
  179.034500 671.000000 11
  180.077600 732.000000 12
  181.013200 783.000000 12
  181.064700 1159.000000 18
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  185.059900 1282.000000 20
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  193.065700 669.000000 11
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  195.081100 2369.000000 37
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  213.055600 7136.000000 113
  214.060400 1403.000000 22
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  230.055000 2598.000000 41
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  243.062800 633.000000 10
  250.062800 718.000000 11
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  256.070100 1252.000000 20
  257.045500 8367.000000 132
  258.051600 1814.000000 29
  265.050300 697.000000 11
  266.057700 903.000000 14
  267.065800 1769.000000 28
  269.045700 2390.000000 38
  270.051600 710.000000 11
  271.097100 684.000000 11
  279.065700 2321.000000 37
  281.082100 686.000000 11
  283.061400 1538.000000 24
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  285.040500 756.000000 12
  285.076800 2320.000000 37
  287.054700 782.000000 12
  295.060400 1576.000000 25
  297.040900 716.000000 11
  299.056100 1231.000000 19
  311.055600 1131.000000 18
  359.090700 1003.000000 16
  379.116800 1131.000000 18
//