ACCESSION: MSBNK-Fiocruz-FIO01006
RECORD_TITLE: Isosilybin 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] CBA83_Isosilybin-B_neg_30eV.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 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$SPLASH: splash10-0ugi-0751900000-f1bc355f2107ba90ef6d
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  125.024400 77679.000000 999
  126.027900 4689.000000 60
  139.040200 995.000000 13
  147.009000 1601.000000 21
  147.045500 2169.000000 28
  149.024800 2080.000000 27
  151.004000 8969.000000 115
  152.011700 19337.000000 249
  153.018900 5207.000000 67
  161.061100 787.000000 10
  171.045700 1689.000000 22
  178.999100 14385.000000 185
  179.071800 4661.000000 60
  180.006700 21113.000000 272
  181.013600 4873.000000 63
  187.040600 2930.000000 38
  189.056000 1655.000000 21
  191.035300 1262.000000 16
  201.055900 1142.000000 15
  213.056200 4574.000000 59
  214.062200 1260.000000 16
  215.035400 7907.000000 102
  215.071400 1039.000000 13
  216.041700 2818.000000 36
  217.050400 1663.000000 21
  229.051000 8079.000000 104
  230.056800 2238.000000 29
  231.066200 1394.000000 18
  255.030000 1655.000000 21
  255.066800 966.000000 12
  256.037200 792.000000 10
  257.045900 25836.000000 332
  258.052400 10479.000000 135
  259.059800 3927.000000 51
  271.024900 1850.000000 24
  271.061500 882.000000 11
  272.031700 864.000000 11
  273.040600 15099.000000 194
  273.076600 1475.000000 19
  274.047300 7010.000000 90
  275.053200 1678.000000 22
  283.025100 12669.000000 163
  284.032000 12463.000000 160
  285.038200 3393.000000 44
  287.056000 1381.000000 18
  289.071800 1276.000000 16
  299.055900 823.000000 11
  301.035400 23134.000000 298
  302.039900 4874.000000 63
  365.102700 841.000000 11
  377.103000 1515.000000 19
  395.113000 1229.000000 16
  397.092400 955.000000 12
  407.113200 1855.000000 24
  409.127900 802.000000 10
  419.112900 1760.000000 23
  423.107800 4730.000000 61
  424.111000 1443.000000 19
  433.091900 1138.000000 15
  435.107800 18106.000000 233
  436.111300 4707.000000 61
  437.122500 4681.000000 60
  438.126400 1384.000000 18
  445.092000 1981.000000 25
  451.102400 1929.000000 25
  453.118400 64742.000000 833
  454.121800 18205.000000 234
  455.124400 3328.000000 43
  463.102600 9031.000000 116
  464.105800 2630.000000 34
  481.113300 59980.000000 771
  482.116500 17141.000000 220
  483.119100 3073.000000 40
//