ACCESSION: MSBNK-Fiocruz-FIO00423
RECORD_TITLE: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 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 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$FOCUSED_ION: BASE_PEAK 317.065700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014j-0029000000-cd7ecf683ac9e2989c0e
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  151.039000 1502.000000 22
  183.028400 891.000000 13
  217.049500 1643.000000 24
  243.064900 787.000000 12
  261.075400 777.000000 12
  269.044500 983.000000 15
  271.060000 6584.000000 98
  272.063500 943.000000 14
  274.047000 1147.000000 17
  283.059900 5217.000000 78
  284.066700 2485.000000 37
  285.074700 2291.000000 34
  289.070400 1775.000000 26
  296.067700 948.000000 14
  297.075500 2518.000000 37
  299.055100 33555.000000 499
  300.058800 4555.000000 68
  301.065700 947.000000 14
  302.042000 2758.000000 41
  311.054900 10460.000000 156
  312.060000 2486.000000 37
  313.070200 3802.000000 57
  314.078100 5871.000000 87
  315.082100 1012.000000 15
  316.057700 850.000000 13
  317.065700 67147.000000 999
  318.069000 8445.000000 126
  319.070900 1257.000000 19
  325.070700 4589.000000 68
  326.074200 807.000000 12
  327.049900 13794.000000 205
  328.053900 2195.000000 33
  329.064800 2001.000000 30
  330.072600 1878.000000 28
  331.080800 2329.000000 35
  341.065700 5859.000000 87
  342.073200 14727.000000 219
  343.079000 4572.000000 68
  344.052800 2564.000000 38
  345.060500 19798.000000 295
  346.063800 2882.000000 43
  359.076300 36726.000000 546
  360.081800 10718.000000 159
  361.085000 1614.000000 24
  375.107400 5320.000000 79
  376.111100 1013.000000 15
//