MassBank Record: FIO00285



 Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00285
RECORD_TITLE: Claussequinone; 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] CB117_Claussequinone_pos_40eV_CB000042.txt

CH$NAME: Claussequinone CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C16H14O5 CH$EXACT_MASS: 286.08412 CH$SMILES: COc(c3)c(=O)cc(c(=O)3)C(C1)Cc(c2)c(cc(O)c2)O1 CH$IUPAC: InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 CH$LINK: CAS 35878-39-8 CH$LINK: CHEMSPIDER 90428 CH$LINK: PUBCHEM 100072
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 123.044500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00e9-0900000000-1a7894681639b46fcb7d PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 91.054200 526.000000 14 95.049200 1414.000000 39 103.054500 439.000000 12 105.033800 3075.000000 84 106.040900 471.000000 13 107.049300 1336.000000 37 119.049700 556.000000 15 121.065100 2219.000000 61 122.036500 1542.000000 42 123.044500 36375.000000 999 124.047800 2540.000000 70 125.060000 1440.000000 40 129.070000 399.000000 11 133.028900 26218.000000 720 134.033600 2357.000000 65 135.044200 2354.000000 65 136.050800 413.000000 11 137.060100 11764.000000 323 138.063500 905.000000 25 147.044400 1167.000000 32 149.059900 2574.000000 71 152.062200 447.000000 12 153.055000 5488.000000 151 154.058300 411.000000 11 157.065100 641.000000 18 162.031400 5779.000000 159 163.036800 686.000000 19 165.054800 2898.000000 80 171.080300 381.000000 10 177.054800 7398.000000 203 178.058300 720.000000 20 181.064800 1139.000000 31 184.051900 517.000000 14 185.059600 643.000000 18 197.059600 504.000000 14 198.067500 930.000000 26 199.074600 537.000000 15 226.062500 848.000000 23 227.069300 467.000000 13 //