ACCESSION: MSBNK-Fiocruz-FIO01016
RECORD_TITLE: Silybin 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] CBA85_Silybin-B_pos_30eV.txt

CH$NAME: Silybin B
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12130
CH$SMILES: COc(c(O)5)cc(cc5)C(O1)C(CO)Oc(c4)c(cc(c4)C(O2)C(O)C(=O)c(c(O)3)c(cc(O)c3)2)1
CH$IUPAC: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)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
CH$LINK: KEGG C07610
CH$LINK: INCHIKEY SEBFKMXJBCUCAI-UHFFFAOYSA-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$SPLASH: splash10-0uea-0941300000-b68a4c6c805b9eb47a62
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  119.044200 1199.000000 23
  121.023300 896.000000 17
  121.060400 534.000000 10
  123.039300 1189.000000 22
  124.047200 990.000000 19
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  130.037600 991.000000 19
  131.045900 14944.000000 282
  132.049300 1425.000000 27
  133.025400 2751.000000 52
  133.061300 699.000000 13
  135.041300 2242.000000 42
  137.057100 11818.000000 223
  138.061200 1092.000000 21
  139.036300 1454.000000 27
  147.042200 8325.000000 157
  148.047000 969.000000 18
  149.021700 14634.000000 276
  149.058100 3639.000000 69
  150.025000 1357.000000 26
  150.065800 3020.000000 57
  151.037300 634.000000 12
  151.073300 2141.000000 40
  152.080800 1149.000000 22
  153.016900 53017.000000 999
  153.052800 758.000000 14
  154.020400 3721.000000 70
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  162.066700 20978.000000 395
  163.038700 615.000000 12
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  165.054100 3269.000000 62
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  177.054500 9032.000000 170
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  180.077900 5273.000000 99
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  465.116400 2672.000000 50
  466.119700 737.000000 14
//