MassBank Record: EQ306702



 Amiodarone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306702
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0pbj-9300003000-503a542bf1a7678f385e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 0.76 70.0652 C4H8N+ 1 70.0651 0.35 72.0808 C4H10N+ 1 72.0808 -0.22 73.0886 C4H11N+ 1 73.0886 -0.01 74.0964 C4H12N+ 1 74.0964 0.06 86.0964 C5H12N+ 1 86.0964 -0.07 100.1121 C6H14N+ 1 100.1121 0.34 131.0492 C9H7O+ 1 131.0491 0.3 159.0443 C10H7O2+ 1 159.0441 1.22 201.091 C13H13O2+ 1 201.091 -0.23 263.1063 C18H15O2+ 1 263.1067 -1.47 272.9416 C9H6IO2+ 1 272.9407 3.28 275.0699 C18H11O3+ 1 275.0703 -1.49 276.078 C18H12O3+ 1 276.0781 -0.31 277.0862 C18H13O3+ 1 277.0859 0.97 290.0939 C19H14O3+ 1 290.0937 0.46 359.9649 C16H9IO2+ 1 359.9642 2.14 372.8217 C7H3I2O2+ 1 372.8217 0.08 398.8377 C9H5I2O2+ 1 398.8374 0.97 476.072 C22H23INO3+ 1 476.0717 0.66 516.9155 C18H15I2O2+ 1 516.9156 -0.18 572.9415 C21H19I2O3+ 1 572.9418 -0.62 646.031 C25H30I2NO3+ 1 646.031 0.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 58.0652 55953828.1 999 70.0652 112062.5 2 72.0808 14762622.8 263 73.0886 4294830.7 76 74.0964 583425.3 10 86.0964 33973890.8 606 100.1121 39045841.2 697 131.0492 107382.2 1 159.0443 367311.3 6 201.091 3513480.4 62 263.1063 201463.5 3 272.9416 98323.9 1 275.0699 145576.6 2 276.078 1927146.3 34 277.0862 1110309.9 19 290.0939 398178.2 7 319.1332 1200682.089 21 359.9649 143214.5 2 372.8217 263970.8 4 398.8377 414041.7 7 476.072 942289.5 16 516.9155 1049446.2 18 572.9415 1500610.1 26 646.031 41743973.8 745 //