ACCESSION: MSBNK-Fiocruz-FIO01007
RECORD_TITLE: Isosilybin B; 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] CBA83_Isosilybin-B_neg_40eV.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 NEGATIVE
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$SPLASH: splash10-0fb9-0950000000-6b7f554084906f89acf6
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  121.028900 1840.000000 26
  124.016200 2891.000000 42
  125.024000 69435.000000 999
  126.027400 4276.000000 62
  134.037100 720.000000 10
  137.024300 1124.000000 16
  139.040000 1573.000000 23
  145.029500 1370.000000 20
  146.037300 2436.000000 35
  147.009000 2378.000000 34
  147.045200 3291.000000 47
  149.024700 4810.000000 69
  149.060800 1244.000000 18
  151.004000 17767.000000 256
  152.011800 45967.000000 661
  153.018500 8531.000000 123
  159.045700 2049.000000 29
  161.024900 766.000000 11
  161.061200 2349.000000 34
  162.032400 784.000000 11
  163.004200 945.000000 14
  163.040300 1922.000000 28
  164.048200 2298.000000 33
  165.019600 1295.000000 19
  171.045700 2415.000000 35
  173.061200 835.000000 12
  175.040700 1149.000000 17
  177.056300 779.000000 11
  178.999200 11733.000000 169
  179.071900 5647.000000 81
  180.006900 13759.000000 198
  180.075400 721.000000 10
  181.013400 2641.000000 38
  185.061400 1779.000000 26
  187.040700 5827.000000 84
  188.047400 2117.000000 30
  189.019800 1012.000000 15
  189.056000 2995.000000 43
  191.035600 3342.000000 48
  192.041500 697.000000 10
  193.051000 826.000000 12
  201.056400 2941.000000 42
  202.062800 778.000000 11
  203.035700 775.000000 11
  205.051300 1398.000000 20
  211.040700 1817.000000 26
  212.047800 868.000000 12
  213.056400 3044.000000 44
  214.028000 748.000000 11
  214.063100 1496.000000 22
  215.035500 6713.000000 97
  215.071200 768.000000 11
  216.042800 4374.000000 63
  217.014800 937.000000 13
  217.050300 2574.000000 37
  227.035700 1590.000000 23
  228.042700 921.000000 13
  229.051200 10663.000000 153
  230.057300 3458.000000 50
  231.030300 1037.000000 15
  231.066200 2781.000000 40
  233.045800 816.000000 12
  239.035700 1070.000000 15
  241.050600 731.000000 11
  243.030300 881.000000 13
  245.045800 1845.000000 27
  255.030300 4072.000000 59
  255.066500 789.000000 11
  256.037200 2027.000000 29
  257.045700 9670.000000 139
  258.052900 7446.000000 107
  259.060100 2952.000000 42
  271.025000 2714.000000 39
  271.061200 940.000000 14
  272.031300 1305.000000 19
  273.040700 19810.000000 285
  274.046900 7164.000000 103
  275.053300 1823.000000 26
  283.024800 6083.000000 88
  284.032400 9788.000000 141
  285.038100 2842.000000 41
  287.055900 729.000000 10
  289.071600 791.000000 11
  301.035100 11965.000000 172
  302.038900 2179.000000 31
  423.106700 2337.000000 34
  435.106700 5259.000000 76
  436.109900 1506.000000 22
  453.116700 6772.000000 97
  454.120200 1831.000000 26
  463.101000 923.000000 13
  481.111400 2016.000000 29
  482.114200 817.000000 12
//