ACCESSION: MSBNK-Fiocruz-FIO01008
RECORD_TITLE: Isosilybin B; 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] CBA83_Isosilybin-B_neg_50eV.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 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$SPLASH: splash10-0ufr-0930000000-bd12b5e718381a80f45b
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  121.029400 4159.000000 80
  122.036500 914.000000 18
  123.044800 669.000000 13
  124.016700 6990.000000 135
  125.024600 44462.000000 859
  126.028000 3074.000000 59
  134.037700 1502.000000 29
  135.045400 1197.000000 23
  136.017300 899.000000 17
  137.024900 1700.000000 33
  139.040800 1382.000000 27
  143.050900 1065.000000 21
  145.030300 2951.000000 57
  146.038000 6273.000000 121
  147.009700 2545.000000 49
  147.045700 3942.000000 76
  148.016800 882.000000 17
  148.052100 546.000000 11
  149.025200 6362.000000 123
  149.061500 1346.000000 26
  150.032300 1442.000000 28
  151.004700 23892.000000 462
  151.040900 900.000000 17
  152.012400 51691.000000 999
  153.018700 7823.000000 151
  154.021100 594.000000 11
  157.066800 721.000000 14
  158.038300 620.000000 12
  159.046200 4224.000000 82
  160.051900 696.000000 13
  161.025700 1502.000000 29
  161.061700 3553.000000 69
  162.033300 1416.000000 27
  163.004600 1445.000000 28
  163.041000 3538.000000 68
  164.012300 1141.000000 22
  164.048900 4507.000000 87
  165.020200 1549.000000 30
  165.054700 633.000000 12
  167.051600 583.000000 11
  169.015500 952.000000 18
  171.046300 2521.000000 49
  172.053100 911.000000 18
  173.025500 1065.000000 21
  173.061800 1397.000000 27
  174.033600 999.000000 19
  175.041200 2138.000000 41
  176.013100 551.000000 11
  177.020500 899.000000 17
  177.057000 924.000000 18
  179.000000 9054.000000 175
  179.072600 3308.000000 64
  180.007100 4525.000000 87
  181.013300 685.000000 13
  183.046300 1678.000000 32
  184.053500 569.000000 11
  185.062000 2129.000000 41
  186.033500 700.000000 14
  186.068500 634.000000 12
  187.041500 7850.000000 152
  188.048300 3018.000000 58
  189.020800 954.000000 18
  189.056800 3741.000000 72
  190.028200 644.000000 12
  190.061600 576.000000 11
  191.036300 4138.000000 80
  192.042900 1063.000000 21
  193.051500 1417.000000 27
  195.046700 539.000000 10
  198.033300 572.000000 11
  199.041200 1263.000000 24
  200.048600 629.000000 12
  201.057100 4768.000000 92
  202.063400 1130.000000 22
  203.036300 1054.000000 20
  203.071700 541.000000 10
  205.051800 2033.000000 39
  211.041300 3089.000000 60
  212.048200 1316.000000 25
  213.056900 2226.000000 43
  214.028500 1075.000000 21
  214.064100 1038.000000 20
  215.036400 5181.000000 100
  216.043500 3655.000000 71
  217.015900 584.000000 11
  217.051500 2314.000000 45
  227.036400 4055.000000 78
  228.043100 1464.000000 28
  229.051900 7427.000000 144
  230.023000 546.000000 11
  230.058500 2717.000000 53
  231.031000 945.000000 18
  231.067300 2397.000000 46
  233.046500 522.000000 10
  239.036500 1311.000000 25
  240.043400 781.000000 15
  241.051500 851.000000 16
  243.031200 1014.000000 20
  244.038200 628.000000 12
  245.047000 3392.000000 66
  253.051700 553.000000 11
  255.031100 5926.000000 115
  256.037600 3192.000000 62
  257.046300 2922.000000 56
  258.053800 2679.000000 52
  259.061200 1048.000000 20
  267.030400 581.000000 11
  271.025900 952.000000 18
  272.033100 596.000000 12
  273.041600 17246.000000 333
  274.046300 3626.000000 70
  275.053900 680.000000 13
  283.025800 2365.000000 46
  284.033200 4790.000000 93
  285.039100 1516.000000 29
  299.056600 583.000000 11
  301.036200 5285.000000 102
  302.039400 948.000000 18
//