ACCESSION: MSBNK-Fiocruz-FIO00424
RECORD_TITLE: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB178_Casticin_pos_50eV_CB000067.txt

CH$NAME: Casticin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₉H₁₈O₈
CH$EXACT_MASS: 374.10017
CH$SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
CH$IUPAC: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
CH$LINK: CAS 479-91-4
CH$LINK: CHEMSPIDER 4474632
CH$LINK: PUBCHEM CID:5315263
CH$LINK: INCHIKEY PJQLSMYMOKWUJG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80197326

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 317.065600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ba-0097000000-3aea04e29566d8b04391
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  136.015700 1101.000000 23
  137.059800 967.000000 20
  148.051800 674.000000 14
  149.059700 918.000000 19
  151.039100 4260.000000 88
  153.018200 934.000000 19
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  177.054600 1126.000000 23
  179.033400 662.000000 14
  181.012900 579.000000 12
  182.020700 896.000000 18
  183.028500 1581.000000 33
  185.059700 941.000000 19
  189.054200 809.000000 17
  197.059000 658.000000 14
  200.046300 811.000000 17
  201.054500 1836.000000 38
  203.033600 1017.000000 21
  211.039100 699.000000 14
  212.046400 2122.000000 44
  213.053400 1249.000000 26
  215.069900 1367.000000 28
  217.049300 4766.000000 98
  218.054500 722.000000 15
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  229.048700 2252.000000 46
  233.080200 618.000000 13
  239.033700 641.000000 13
  240.041300 1130.000000 23
  241.049200 2791.000000 58
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  272.063400 2932.000000 60
  273.039200 1079.000000 22
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  317.065600 48416.000000 999
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  344.052600 6479.000000 134
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  346.063000 1005.000000 21
  359.076100 10168.000000 210
  360.080000 1949.000000 40
//