MassBank Record: FIO00360



 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00360
RECORD_TITLE: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; 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] CB152_3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one_pos_40eV_CB000057.txt

CH$NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one CH$COMPOUND_CLASS: unknown CH$FORMULA: C15H12O5 CH$EXACT_MASS: 272.06847 CH$SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1 CH$IUPAC: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 CH$LINK: CAS 166448-14-2 CH$LINK: CHEMSPIDER 23133148
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 163.039000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01p9-0900000000-064c225a8989b1d39e55 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 91.054200 598.000000 21 92.025700 672.000000 24 105.045000 713.000000 25 107.049100 1208.000000 43 114.046600 319.000000 11 115.054100 964.000000 34 116.061500 432.000000 15 117.069700 732.000000 26 119.049000 3566.000000 126 120.053200 337.000000 12 121.064600 403.000000 14 127.054400 382.000000 13 128.062000 1667.000000 59 129.069000 514.000000 18 131.049200 1500.000000 53 132.056800 1279.000000 45 133.064300 424.000000 15 135.044100 18398.000000 650 136.047400 1430.000000 51 142.041400 3121.000000 110 143.046800 381.000000 13 144.056800 1388.000000 49 145.064600 1564.000000 55 146.071900 693.000000 24 147.080400 5991.000000 212 148.083700 519.000000 18 155.060200 868.000000 31 156.057100 2143.000000 76 157.064700 3744.000000 132 158.070600 566.000000 20 159.043900 631.000000 22 160.051800 2204.000000 78 161.058900 890.000000 31 163.039000 28278.000000 999 164.042200 2538.000000 90 168.057000 468.000000 17 169.028000 565.000000 20 170.036100 5612.000000 198 171.080400 1759.000000 62 173.059500 1093.000000 39 174.067100 1578.000000 56 175.075100 4257.000000 150 176.078600 373.000000 13 183.043900 708.000000 25 184.051800 3056.000000 108 185.059500 15743.000000 556 186.063100 1726.000000 61 187.038800 350.000000 12 198.030700 2235.000000 79 199.075400 318.000000 11 201.054400 1013.000000 36 202.061400 847.000000 30 203.070000 4476.000000 158 204.073400 477.000000 17 212.046600 887.000000 31 213.054200 4513.000000 159 214.058100 591.000000 21 227.070300 415.000000 15 //