ACCESSION: MSBNK-Eawag-EQ306706
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER
2072
CH$LINK: COMPTOX
DTXSID7022592
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0apl-0940000000-30e016c113387b37ca7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0387 C7H5+ 1 89.0386 0.94
91.0542 C7H7+ 1 91.0542 -0.73
95.049 C6H7O+ 1 95.0491 -1.17
100.1119 C6H14N+ 1 100.1121 -1.26
103.0544 C8H7+ 1 103.0542 1.39
115.0541 C9H7+ 1 115.0542 -1.27
128.062 C10H8+ 1 128.0621 -0.4
131.0492 C9H7O+ 1 131.0491 0.52
159.0442 C10H7O2+ 1 159.0441 0.59
165.07 C13H9+ 1 165.0699 0.93
168.0568 C12H8O+ 1 168.057 -0.69
176.0619 C14H8+ 1 176.0621 -0.69
178.0774 C14H10+ 1 178.0777 -1.75
179.0491 C13H7O+ 1 179.0491 -0.12
189.0697 C15H9+ 1 189.0699 -0.93
191.0856 C15H11+ 1 191.0855 0.44
192.0571 C14H8O+ 1 192.057 0.44
193.0645 C14H9O+ 1 193.0648 -1.51
201.0908 C13H13O2+ 1 201.091 -0.93
202.0776 C16H10+ 1 202.0777 -0.65
205.0649 C15H9O+ 1 205.0648 0.48
206.0723 C15H10O+ 1 206.0726 -1.68
217.9219 C6H3IO+ 1 217.9223 -2.13
218.0726 C16H10O+ 1 218.0726 -0.26
219.0803 C16H11O+ 1 219.0804 -0.55
221.0595 C15H9O2+ 1 221.0597 -1.02
231.0805 C17H11O+ 1 231.0804 0.3
232.0515 C16H8O2+ 1 232.0519 -1.68
233.0605 C16H9O2+ 1 233.0597 3.45
234.0679 C16H10O2+ 1 234.0675 1.41
235.0756 C16H11O2+ 1 235.0754 1.04
245.0603 C17H9O2+ 1 245.0597 2.26
247.0755 C17H11O2+ 1 247.0754 0.79
258.0673 C18H10O2+ 1 258.0675 -1.09
275.0706 C18H11O3+ 1 275.0703 1.02
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
89.0387 97536.8 24
91.0542 165735.3 41
93.0082 105993.0393 26
95.049 178297.3 44
100.1119 350030.7 86
102.0463 186692.5132 46
103.0544 811154.7 200
115.0541 501586.7 124
128.062 130829.8 32
131.0492 4032155.8 999
159.0442 2213030 548
163.0539 410641.484 101
164.0619 203618.952 50
165.07 1737504.3 430
168.0568 126118.7 31
176.0619 547274.7 135
178.0774 671117.3 166
179.0491 218737.1 54
189.0697 472861.2 117
191.0856 694047.9 171
192.0571 1807402.7 447
193.0645 208723.3 51
201.0908 95642.2 23
202.0776 223923.1 55
203.0853 104113.1187 25
205.0649 1945039.3 481
206.0723 171643.7 42
217.9219 200431.6 49
218.0726 751687.3 186
219.044 112027.2479 27
219.0803 544281.8 134
221.0595 757640.7 187
231.0805 191339.5 47
232.0515 90478.7 22
233.0605 133239.4 33
234.0679 215551.2 53
235.0756 125723.6 31
245.0603 108654.6 26
247.0755 1251585.1 310
258.0673 136638.9 33
275.0706 217573 53
//
