ACCESSION: MSBNK-Eawag-EQ306705
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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
//
