ACCESSION: MSBNK-Fiocruz-FIO01022
RECORD_TITLE: Silybin 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] CBA85_Silybin-B_neg_40eV.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 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$SPLASH: splash10-0ufr-0941000000-e5e941693b6f979dec46
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  121.029100 2495.000000 25
  124.016300 5711.000000 56
  125.024200 92536.000000 910
  126.027600 5833.000000 57
  134.037300 2053.000000 20
  135.045000 1382.000000 14
  136.016700 1794.000000 18
  137.024300 3343.000000 33
  139.040400 1790.000000 18
  145.029800 2337.000000 23
  146.037600 6572.000000 65
  147.009100 3240.000000 32
  147.045200 4606.000000 45
  149.024800 8251.000000 81
  149.061100 3138.000000 31
  150.031100 1409.000000 14
  151.004100 33037.000000 325
  151.040200 1397.000000 14
  152.011900 101576.000000 999
  153.018000 12115.000000 119
  159.045600 4899.000000 48
  161.024900 1710.000000 17
  161.061500 4794.000000 47
  162.032400 1242.000000 12
  163.004300 2163.000000 21
  163.040600 2706.000000 27
  164.011900 1262.000000 12
  164.048500 5568.000000 55
  165.020000 6367.000000 63
  169.015100 1064.000000 10
  171.045800 3317.000000 33
  173.024800 1335.000000 13
  173.061000 1257.000000 12
  175.040700 2699.000000 27
  176.011800 1115.000000 11
  177.019900 2868.000000 28
  177.056500 1033.000000 10
  178.999400 33448.000000 329
  179.072000 12448.000000 122
  180.007000 37242.000000 366
  180.075400 1389.000000 14
  181.012300 4367.000000 43
  183.045900 1131.000000 11
  185.061500 2843.000000 28
  187.040900 8404.000000 83
  188.047400 2962.000000 29
  189.020200 1488.000000 15
  189.056400 4309.000000 42
  191.035700 7141.000000 70
  192.041600 1385.000000 14
  199.040700 1415.000000 14
  201.056400 4581.000000 45
  202.062400 1496.000000 15
  203.035700 1978.000000 19
  205.051400 1993.000000 20
  211.041100 3387.000000 33
  212.047800 1393.000000 14
  213.056400 5035.000000 50
  214.027900 1512.000000 15
  214.063200 2124.000000 21
  215.035700 12955.000000 127
  215.071300 1134.000000 11
  216.042600 6905.000000 68
  217.015300 1147.000000 11
  217.050800 4091.000000 40
  227.035700 3641.000000 36
  228.042500 1454.000000 14
  229.051400 15824.000000 156
  230.057800 5081.000000 50
  231.030600 1303.000000 13
  231.066300 3265.000000 32
  233.045800 1650.000000 16
  239.036000 2366.000000 23
  240.043000 1678.000000 17
  241.050600 1893.000000 19
  243.030000 1133.000000 11
  245.046200 3320.000000 33
  255.030500 8722.000000 86
  255.066700 1343.000000 13
  256.036900 4269.000000 42
  257.046000 13867.000000 136
  258.053000 11140.000000 110
  259.060200 4302.000000 42
  271.025200 2558.000000 25
  271.061000 1143.000000 11
  272.032400 1359.000000 13
  273.040800 41771.000000 411
  274.046300 10958.000000 108
  275.054000 2773.000000 27
  283.025000 10820.000000 106
  284.032400 15278.000000 150
  285.039600 8090.000000 80
  286.043600 1449.000000 14
  289.072500 1504.000000 15
  299.055900 1823.000000 18
  301.035400 50015.000000 492
  302.038800 8905.000000 88
  303.042100 1179.000000 12
  407.111800 1235.000000 12
  423.106900 7027.000000 69
  424.109700 1683.000000 17
  433.090600 1529.000000 15
  435.106500 6452.000000 63
  436.110400 1406.000000 14
  445.090900 2039.000000 20
  451.101200 2122.000000 21
  453.117100 5938.000000 58
  454.120300 1720.000000 17
  463.101200 5140.000000 51
  464.104600 1551.000000 15
  481.111600 2189.000000 22
//