ACCESSION: MSBNK-Fiocruz-FIO00422
RECORD_TITLE: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 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 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$FOCUSED_ION: BASE_PEAK 375.107800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009000000-30bcb251b9d26fc58a19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  299.054800 6846.000000 55
  311.054900 9972.000000 80
  312.059300 1849.000000 15
  314.078200 5942.000000 48
  317.065500 20706.000000 166
  318.069000 3007.000000 24
  325.070500 4147.000000 33
  327.049800 5707.000000 46
  330.073000 1629.000000 13
  331.080500 1282.000000 10
  341.065600 3418.000000 27
  342.073400 43707.000000 351
  343.077700 8506.000000 68
  345.060600 15775.000000 127
  346.063900 2500.000000 20
  359.076300 34352.000000 275
  360.083600 38527.000000 309
  361.086800 5729.000000 46
  375.107800 124568.000000 999
  376.111000 20532.000000 165
  377.113200 3368.000000 27
//