MassBank Record: EQ306705



 Amiodarone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306705
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0a59-0980000000-a77e32d189cf8e2acdf1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 89.0385 C7H5+ 1 89.0386 -0.41 91.0542 C7H7+ 1 91.0542 0.04 95.0491 C6H7O+ 1 95.0491 -0.43 100.1121 C6H14N+ 1 100.1121 0.44 103.0545 C8H7+ 1 103.0542 2.46 115.0543 C9H7+ 1 115.0542 0.29 128.0619 C10H8+ 1 128.0621 -0.95 131.0492 C9H7O+ 1 131.0491 0.3 159.044 C10H7O2+ 1 159.0441 -0.04 165.0698 C13H9+ 1 165.0699 -0.4 168.057 C12H8O+ 1 168.057 0.08 171.044 C11H7O2+ 1 171.0441 -0.5 176.0619 C14H8+ 1 176.0621 -0.63 178.0779 C14H10+ 1 178.0777 1.06 179.0489 C13H7O+ 1 179.0491 -1.52 183.0804 C13H11O+ 1 183.0804 -0.44 189.0703 C15H9+ 1 189.0699 2.45 191.0851 C15H11+ 1 191.0855 -2.08 192.0569 C14H8O+ 1 192.057 -0.14 193.0647 C14H9O+ 1 193.0648 -0.32 201.0908 C13H13O2+ 1 201.091 -1.27 202.0777 C16H10+ 1 202.0777 -0.26 205.0647 C15H9O+ 1 205.0648 -0.4 206.0725 C15H10O+ 1 206.0726 -0.71 217.9226 C6H3IO+ 1 217.9223 1.08 218.0725 C16H10O+ 1 218.0726 -0.67 219.0804 C16H11O+ 1 219.0804 -0.37 220.0517 C15H8O2+ 1 220.0519 -0.69 221.0598 C15H9O2+ 1 221.0597 0.24 231.0804 C17H11O+ 1 231.0804 -0.35 232.0516 C16H8O2+ 1 232.0519 -1.12 233.0597 C16H9O2+ 1 233.0597 -0.15 234.0678 C16H10O2+ 1 234.0675 0.98 235.0753 C16H11O2+ 1 235.0754 -0.45 243.0806 C18H11O+ 1 243.0804 0.49 245.0592 C17H9O2+ 1 245.0597 -1.86 247.0752 C17H11O2+ 1 247.0754 -0.63 248.0832 C17H12O2+ 1 248.0832 -0.04 249.0549 C16H9O3+ 1 249.0546 1.28 250.0624 C16H10O3+ 1 250.0624 -0.34 258.068 C18H10O2+ 1 258.0675 1.93 259.0749 C18H11O2+ 1 259.0754 -1.61 261.0548 C17H9O3+ 1 261.0546 0.73 263.0707 C17H11O3+ 1 263.0703 1.44 272.9404 C9H6IO2+ 1 272.9407 -1.3 275.0703 C18H11O3+ 1 275.0703 -0.04 276.0782 C18H12O3+ 1 276.0781 0.52 289.0863 C19H13O3+ 1 289.0859 1.21 333.948 C14H7IO2+ 1 333.9485 -1.52 346.9561 C15H8IO2+ 1 346.9564 -0.59 372.8225 C7H3I2O2+ 1 372.8217 2.06 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 89.0385 88714.7 19 91.0542 204597 44 95.0491 85887.8 18 100.1121 1783966.1 388 103.0545 658504.6 143 115.0543 210031.7 45 118.0413 190025.2448 41 128.0619 122020.6 26 131.0492 3637403.5 791 145.0283 137427.2745 29 159.044 4589834.6 999 165.0698 1036101.9 225 168.057 90342.4 19 171.044 638637.8 139 176.0619 208832.7 45 178.0779 207178 45 179.0489 208835.9 45 179.0856 184124.6902 40 183.0804 101081.4 22 189.0703 143756 31 191.0851 210329 45 192.0569 2034827.8 442 193.0647 517267.5 112 201.0908 727914.5 158 202.0777 173261.1 37 205.0647 1977496.5 430 206.0725 485367.3 105 217.9226 727260.9 158 218.0725 546052.7 118 219.0804 806302.8 175 220.0517 198975.8 43 221.0598 1527947.4 332 231.0804 627933.5 136 232.0516 113674.9 24 232.0881 102186.9672 22 233.0597 637135.3 138 234.0678 877517.4 190 235.0753 526461.4 114 243.0806 121268.9 26 245.0592 155681.1 33 246.0677 172109.6168 37 247.0752 1558450.4 339 248.0832 516630.5 112 249.0549 210120.5 45 250.0624 111594.2 24 258.068 137870.6 30 259.0749 185778.5 40 261.0548 345837.2 75 263.0707 94756.2 20 272.9404 200366 43 275.0703 1092623.6 237 276.0782 180025.7 39 289.0863 171327.1 37 333.948 189324.4 41 346.9561 632575.6 137 372.8225 461012.3 100 //