MassBank Record: FIO00283



 Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00283
RECORD_TITLE: Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 165.054700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-f921782cd19cf32b591d PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 123.044100 29554.000000 287 124.047500 1999.000000 19 133.028500 17664.000000 172 134.032000 1168.000000 11 135.044000 1125.000000 11 137.059600 1816.000000 18 147.044000 1298.000000 13 149.059700 1370.000000 13 153.054700 12139.000000 118 163.039100 1122.000000 11 165.054700 102709.000000 999 166.058100 8011.000000 78 177.054600 40509.000000 394 178.058200 4163.000000 40 227.070100 2675.000000 26 241.085700 2940.000000 29 255.064900 3627.000000 35 269.080700 1307.000000 13 287.091300 6229.000000 61 288.094700 1071.000000 10 //