ACCESSION: MSBNK-Fiocruz-FIO01032
RECORD_TITLE: Isosilybin A; 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] CBA86_Isosilybin-A_neg_40eV.txt

CH$NAME: Isosilybin A
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.12138
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 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$SPLASH: splash10-0fb9-0950000000-9706dc03a9e510f18081
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  121.029200 2354.000000 32
  124.016500 3191.000000 43
  125.024300 74122.000000 999
  126.027800 4845.000000 65
  134.037600 839.000000 11
  136.017000 753.000000 10
  137.024400 1135.000000 15
  139.040400 1624.000000 22
  145.029900 1564.000000 21
  146.037600 3109.000000 42
  147.009400 2754.000000 37
  147.045500 3460.000000 47
  149.024900 5926.000000 80
  149.061300 1555.000000 21
  151.004300 19808.000000 267
  151.040700 748.000000 10
  152.012100 50735.000000 684
  153.018900 9387.000000 127
  159.046000 2115.000000 29
  161.025300 1234.000000 17
  161.061500 2382.000000 32
  162.032900 876.000000 12
  163.004200 1130.000000 15
  163.040600 2213.000000 30
  164.011700 786.000000 11
  164.048300 2789.000000 38
  165.019900 1591.000000 21
  171.045900 2490.000000 34
  173.061300 860.000000 12
  175.040900 1303.000000 18
  177.020300 788.000000 11
  177.056600 912.000000 12
  178.999500 13666.000000 184
  179.072300 6488.000000 87
  180.007000 14731.000000 199
  180.075700 776.000000 10
  181.013600 2545.000000 34
  183.046200 789.000000 11
  185.061700 1645.000000 22
  187.041000 6300.000000 85
  188.048000 2059.000000 28
  189.020400 1018.000000 14
  189.056300 3238.000000 44
  191.035900 4065.000000 55
  192.042100 774.000000 10
  193.051300 1059.000000 14
  201.056600 3598.000000 48
  202.063200 1070.000000 14
  203.036200 796.000000 11
  205.051500 1668.000000 22
  211.041200 1836.000000 25
  212.047400 1002.000000 14
  213.056500 3406.000000 46
  214.028300 766.000000 10
  214.063500 1495.000000 20
  215.035900 7437.000000 100
  215.070900 988.000000 13
  216.043100 4938.000000 67
  217.015300 883.000000 12
  217.050700 2864.000000 39
  227.035900 2062.000000 28
  228.043000 1180.000000 16
  229.051600 12414.000000 167
  230.057900 3983.000000 54
  231.030600 1155.000000 16
  231.066500 2714.000000 37
  239.035700 1056.000000 14
  240.043300 763.000000 10
  243.030500 768.000000 10
  245.046400 2449.000000 33
  255.030600 4553.000000 61
  255.066700 813.000000 11
  256.037300 2387.000000 32
  257.046100 10520.000000 142
  258.053400 8059.000000 109
  259.060400 3238.000000 44
  271.025600 2511.000000 34
  271.061300 862.000000 12
  272.032500 1515.000000 20
  273.041000 22929.000000 309
  273.077000 872.000000 12
  274.047400 8061.000000 109
  275.053700 1853.000000 25
  283.025300 6931.000000 93
  284.032900 11233.000000 151
  285.038500 2993.000000 40
  289.072000 831.000000 11
  301.035700 13549.000000 183
  302.039200 2285.000000 31
  423.107400 2373.000000 32
  435.107200 5426.000000 73
  436.110300 1635.000000 22
  453.117500 6898.000000 93
  454.121200 2230.000000 30
  481.112700 2036.000000 27
//