ACCESSION: MSBNK-Fiocruz-FIO01028
RECORD_TITLE: Isosilybin A; 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] CBA86_Isosilybin-A_pos_50eV.txt

CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12134
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 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$SPLASH: splash10-0gvk-0930000000-f5f76b01f811f700e093
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  119.043700 3017.000000 46
  121.023300 4336.000000 66
  121.060000 1192.000000 18
  122.030700 1211.000000 19
  123.039400 1382.000000 21
  124.047200 2112.000000 32
  127.034600 748.000000 11
  130.037500 6921.000000 106
  131.045200 8855.000000 135
  132.051400 1484.000000 23
  133.024900 5781.000000 88
  133.061300 2244.000000 34
  134.031000 854.000000 13
  135.040900 3304.000000 51
  137.056800 15425.000000 236
  138.060300 1541.000000 24
  139.036300 6198.000000 95
  145.062300 1181.000000 18
  146.034100 4146.000000 63
  147.042100 29128.000000 446
  148.046400 2979.000000 46
  149.021600 29627.000000 453
  149.058000 8602.000000 132
  150.025300 2549.000000 39
  150.065700 8509.000000 130
  151.037200 1019.000000 16
  151.072200 1803.000000 28
  152.061000 679.000000 10
  152.080600 812.000000 12
  153.017000 65292.000000 999
  153.066800 746.000000 11
  154.020300 4958.000000 76
  155.022900 819.000000 13
  155.048200 1112.000000 17
  157.064000 1232.000000 19
  159.043100 4221.000000 65
  160.048900 804.000000 12
  161.022400 1341.000000 21
  161.058900 9677.000000 148
  162.066800 33601.000000 514
  163.038100 1168.000000 18
  163.070900 4068.000000 62
  165.054400 995.000000 15
  165.069400 1038.000000 16
  167.033500 9827.000000 150
  167.084500 1267.000000 19
  168.036900 970.000000 15
  169.064400 655.000000 10
  171.029300 745.000000 11
  171.043400 704.000000 11
  173.059500 3424.000000 52
  175.039100 1338.000000 20
  177.018100 2708.000000 41
  177.054900 3962.000000 61
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  206.072200 1001.000000 15
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  243.063100 815.000000 12
  249.055000 743.000000 11
  250.063300 927.000000 14
  251.071700 7333.000000 112
  252.078000 2699.000000 41
  253.050800 823.000000 13
  253.084900 1312.000000 20
  255.066500 6028.000000 92
  256.070300 1040.000000 16
  257.045700 8674.000000 133
  258.051000 1513.000000 23
  266.058000 947.000000 14
  267.066400 1778.000000 27
  269.045800 2249.000000 34
  270.052000 931.000000 14
  271.097500 716.000000 11
  279.065800 2713.000000 42
  283.061200 1575.000000 24
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  285.076900 2145.000000 33
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  295.060400 1444.000000 22
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  387.086200 687.000000 11
//