ACCESSION: MSBNK-Fiocruz-FIO01021
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_neg_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 NEGATIVE
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$SPLASH: splash10-0udi-0854900000-de42cecabac6bbead88b
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  124.016600 1326.000000 11
  125.024600 88174.000000 705
  126.027900 6097.000000 49
  146.037900 1594.000000 13
  147.009400 1807.000000 14
  147.045400 2358.000000 19
  149.025200 2953.000000 24
  151.004500 13245.000000 106
  152.012300 36436.000000 291
  153.018900 5284.000000 42
  161.061700 1655.000000 13
  164.048700 1436.000000 11
  165.020300 3205.000000 26
  171.046400 1862.000000 15
  175.004600 1303.000000 10
  177.020000 2097.000000 17
  178.999700 32371.000000 259
  179.072400 10631.000000 85
  180.007300 45705.000000 366
  180.075500 1363.000000 11
  181.013200 6129.000000 49
  187.041400 3112.000000 25
  189.056500 2024.000000 16
  191.035900 2883.000000 23
  201.056400 1516.000000 12
  213.056700 5957.000000 48
  214.062800 1674.000000 13
  215.036100 11431.000000 91
  216.042500 3915.000000 31
  217.050800 1875.000000 15
  229.051800 11162.000000 89
  230.057100 2570.000000 21
  231.066900 1805.000000 14
  239.035800 1408.000000 11
  255.030600 3382.000000 27
  256.037800 1286.000000 10
  257.046300 30766.000000 246
  258.052900 14082.000000 113
  259.060600 5645.000000 45
  271.025800 1779.000000 14
  273.041100 20237.000000 162
  273.077100 1849.000000 15
  274.047600 8506.000000 68
  275.054600 2100.000000 17
  283.025400 17661.000000 141
  284.032500 15016.000000 120
  285.040000 9214.000000 74
  286.044600 1540.000000 12
  287.056000 1392.000000 11
  289.072400 2000.000000 16
  299.056200 1587.000000 13
  301.035800 124891.000000 999
  302.039900 24608.000000 197
  303.045100 3701.000000 30
  355.081900 3608.000000 29
  377.102300 2602.000000 21
  395.112300 1390.000000 11
  407.112600 3860.000000 31
  419.112700 2135.000000 17
  423.107300 13667.000000 109
  424.110600 3368.000000 27
  433.091400 3962.000000 32
  434.095100 1300.000000 10
  435.107000 16625.000000 133
  436.110400 4357.000000 35
  437.122000 5192.000000 42
  438.126200 1620.000000 13
  445.091500 4616.000000 37
  451.102000 19375.000000 155
  452.105200 5706.000000 46
  453.117700 56156.000000 449
  454.121000 15341.000000 123
  455.123100 2686.000000 21
  463.102000 33157.000000 265
  464.105300 9971.000000 80
  465.107300 2002.000000 16
  481.112600 72316.000000 578
  482.115800 22886.000000 183
  483.118000 4082.000000 33
//