MassBank Record: EQ306703



 Amiodarone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306703
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3067

CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-bis(iodanyl)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H29I2NO3 CH$EXACT_MASS: 645.02369 CH$SMILES: Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c2c3ccccc3oc2CCCC CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 CH$LINK: CAS 1951-25-3 CH$LINK: CHEBI 2663 CH$LINK: KEGG C06823 CH$LINK: PUBCHEM CID:2157 CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2072
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 646.0309 MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-9110000000-543b8de3c9ba390fa765 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 1.11 70.065 C4H8N+ 1 70.0651 -2.36 72.0808 C4H10N+ 1 72.0808 0.06 73.0886 C4H11N+ 1 73.0886 0.13 74.0964 C4H12N+ 1 74.0964 -0.48 86.0964 C5H12N+ 1 86.0964 0.16 100.1121 C6H14N+ 1 100.1121 0.34 131.0493 C9H7O+ 1 131.0491 0.98 159.0441 C10H7O2+ 1 159.0441 0.15 171.044 C11H7O2+ 1 171.0441 -0.5 201.0911 C13H13O2+ 1 201.091 0.42 205.065 C15H9O+ 1 205.0648 1.16 221.0597 C15H9O2+ 1 221.0597 0.02 231.081 C17H11O+ 1 231.0804 2.37 232.0527 C16H8O2+ 1 232.0519 3.4 233.0602 C16H9O2+ 1 233.0597 2.21 234.0683 C16H10O2+ 1 234.0675 3.46 235.0757 C16H11O2+ 1 235.0754 1.55 247.0757 C17H11O2+ 1 247.0754 1.55 248.0831 C17H12O2+ 1 248.0832 -0.45 249.0546 C16H9O3+ 1 249.0546 -0.08 249.0912 C17H13O2+ 1 249.091 0.94 250.0622 C16H10O3+ 1 250.0624 -1.14 259.0764 C18H11O2+ 1 259.0754 3.88 261.0552 C17H9O3+ 1 261.0546 2.07 263.07 C17H11O3+ 1 263.0703 -0.84 263.1072 C18H15O2+ 1 263.1067 2.07 272.9408 C9H6IO2+ 1 272.9407 0.43 275.0702 C18H11O3+ 1 275.0703 -0.33 276.0782 C18H12O3+ 1 276.0781 0.31 277.0862 C18H13O3+ 1 277.0859 1.04 290.0934 C19H14O3+ 1 290.0937 -1.23 333.95 C14H7IO2+ 1 333.9485 4.55 346.9577 C15H8IO2+ 1 346.9564 3.74 347.9654 C15H9IO2+ 1 347.9642 3.39 358.9577 C16H8IO2+ 1 358.9564 3.69 359.9651 C16H9IO2+ 1 359.9642 2.56 372.8216 C7H3I2O2+ 1 372.8217 -0.25 398.8377 C9H5I2O2+ 1 398.8374 0.77 460.854 C14H7I2O2+ 1 460.853 2.19 476.0726 C22H23INO3+ 1 476.0717 1.92 516.9162 C18H15I2O2+ 1 516.9156 1.21 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 58.0652 86467135.8 999 70.065 113214.3 1 72.0808 18029422.3 208 73.0886 1308711.2 15 74.0964 573187.3 6 86.0964 20911929.1 241 100.1121 16350422 188 131.0493 590435.4 6 159.0441 2565041.8 29 171.044 129324.1 1 201.0911 3855918.5 44 205.065 190641.3 2 221.0597 900192.9 10 231.081 162736 1 232.0527 142283.8 1 233.0602 571490.4 6 234.0683 555237.4 6 235.0757 427911.3 4 247.0757 478745.5 5 248.0831 817118.6 9 249.0546 458632 5 249.0912 482223.3 5 250.0622 89617.8 1 259.0764 207147.6 2 261.0552 135779.9 1 263.07 129252.7 1 263.1072 397383.3 4 272.9408 214423.2 2 275.0702 1203130.4 13 276.0782 2986468.3 34 277.0862 765795.6 8 290.0934 762781.5 8 333.95 139352 1 346.9577 534372.5 6 347.9654 499217 5 358.9577 353180.5 4 359.9651 141755.6 1 372.8216 929894.5 10 398.8377 305030.3 3 460.854 372248.3 4 476.0726 513209.9 5 516.9162 513366.2 5 //