MassBank Record: FIO00286



 Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00286
RECORD_TITLE: Claussequinone; 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] CB117_Claussequinone_pos_50eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 123.044200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-a20707f180284e1fb73d PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 91.054100 756.000000 23 94.041300 566.000000 17 95.049200 3024.000000 93 103.054000 499.000000 15 105.033700 6113.000000 188 106.040300 953.000000 29 107.049100 2250.000000 69 110.036300 782.000000 24 119.049600 533.000000 16 121.064900 1386.000000 43 122.036300 4551.000000 140 123.044200 32403.000000 999 124.047400 2142.000000 66 125.059700 1247.000000 38 128.062000 869.000000 27 129.069500 524.000000 16 131.049500 467.000000 14 133.028500 12849.000000 396 134.034700 1973.000000 61 135.043800 1633.000000 50 137.059700 9748.000000 301 138.062900 740.000000 23 141.070000 493.000000 15 145.028700 439.000000 14 147.044000 1078.000000 33 149.059600 1210.000000 37 152.061900 1256.000000 39 153.054800 2200.000000 68 155.059300 395.000000 12 157.064700 689.000000 21 162.031100 5290.000000 163 163.035900 616.000000 19 165.069600 400.000000 12 169.064500 626.000000 19 177.054300 1396.000000 43 181.064500 1059.000000 33 184.051400 553.000000 17 185.058800 416.000000 13 197.059700 968.000000 30 198.066600 645.000000 20 //