ACCESSION: MSBNK-Fiocruz-FIO01033
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_neg_50eV.txt

CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12139
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 NEGATIVE
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$SPLASH: splash10-0ufr-0930000000-4c6423e5c9b80fa93b60
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  121.029100 6564.000000 85
  122.036100 1660.000000 21
  123.044300 790.000000 10
  124.016300 11572.000000 149
  125.024200 68115.000000 877
  126.027600 4775.000000 61
  133.030100 791.000000 10
  134.037500 2349.000000 30
  135.044900 1670.000000 22
  136.016600 1317.000000 17
  137.024400 2368.000000 30
  139.040300 2432.000000 31
  143.050700 1540.000000 20
  145.030100 4528.000000 58
  146.037900 9425.000000 121
  147.009300 3609.000000 46
  147.045100 5970.000000 77
  148.016800 1453.000000 19
  149.025000 10813.000000 139
  149.061300 2173.000000 28
  150.031800 1908.000000 25
  151.004400 39103.000000 504
  151.040600 1471.000000 19
  152.012200 77570.000000 999
  153.018400 11261.000000 145
  154.020300 844.000000 11
  157.066700 1370.000000 18
  158.038700 789.000000 10
  159.046100 6802.000000 88
  160.052300 1515.000000 20
  161.025400 2575.000000 33
  161.061600 4503.000000 58
  162.033200 2070.000000 27
  163.004700 2407.000000 31
  163.041000 5699.000000 73
  164.012400 1781.000000 23
  164.048700 7143.000000 92
  165.020300 2128.000000 27
  165.054700 835.000000 11
  167.051300 897.000000 12
  169.015000 1330.000000 17
  171.046300 4012.000000 52
  172.053000 1147.000000 15
  173.025500 1249.000000 16
  173.061500 2179.000000 28
  174.032800 1779.000000 23
  175.041200 3225.000000 42
  177.020300 1111.000000 14
  177.056800 1481.000000 19
  178.999900 13819.000000 178
  179.072400 4930.000000 63
  180.007000 6907.000000 89
  181.013300 1019.000000 13
  183.046000 2276.000000 29
  185.061700 3301.000000 43
  186.033200 851.000000 11
  187.041300 12699.000000 164
  188.048300 4569.000000 59
  189.020300 1621.000000 21
  189.056700 5640.000000 73
  190.028100 1249.000000 16
  190.061500 873.000000 11
  191.036000 6988.000000 90
  192.042800 1771.000000 23
  193.051300 2199.000000 28
  199.040900 1838.000000 24
  200.048000 1061.000000 14
  201.056800 6757.000000 87
  202.062800 1961.000000 25
  203.036200 1844.000000 24
  203.071600 1024.000000 13
  205.051900 2980.000000 38
  211.041200 5139.000000 66
  212.048200 2134.000000 27
  213.056700 3234.000000 42
  214.028200 1649.000000 21
  214.064300 1620.000000 21
  215.036300 7789.000000 100
  215.071200 840.000000 11
  216.043500 5915.000000 76
  217.015400 947.000000 12
  217.051200 3327.000000 43
  227.036100 6880.000000 89
  228.042400 2334.000000 30
  229.051700 12720.000000 164
  230.057900 3861.000000 50
  231.031000 1335.000000 17
  231.066800 3597.000000 46
  233.046300 928.000000 12
  239.035500 1751.000000 23
  240.043400 1256.000000 16
  241.050800 1016.000000 13
  243.030700 1331.000000 17
  244.037800 914.000000 12
  245.046200 4320.000000 56
  255.030700 9737.000000 125
  256.037600 4944.000000 64
  257.045700 5231.000000 67
  258.053000 3801.000000 49
  259.060400 1681.000000 22
  271.024800 1390.000000 18
  272.033100 1010.000000 13
  273.041100 28207.000000 363
  274.045700 5887.000000 76
  275.051600 935.000000 12
  283.025000 3712.000000 48
  284.032700 7789.000000 100
  285.038500 2211.000000 28
  299.055900 982.000000 13
  301.035400 10892.000000 140
  302.039100 1886.000000 24
//