ACCESSION: MSBNK-Eawag-EQ306704
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0udi-0791000000-77d5d18989052c45b006
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
100.1121 C6H14N+ 1 100.1121 0.14
115.054 C9H7+ 1 115.0542 -2.14
128.0623 C10H8+ 1 128.0621 1.7
131.0492 C9H7O+ 1 131.0491 0.52
159.044 C10H7O2+ 1 159.0441 -0.35
165.0694 C13H9+ 1 165.0699 -2.95
171.0439 C11H7O2+ 1 171.0441 -0.68
183.0805 C13H11O+ 1 183.0804 0.54
192.0568 C14H8O+ 1 192.057 -0.87
193.0649 C14H9O+ 1 193.0648 0.36
201.0909 C13H13O2+ 1 201.091 -0.33
205.065 C15H9O+ 1 205.0648 0.77
206.0725 C15H10O+ 1 206.0726 -0.42
217.9222 C6H3IO+ 1 217.9223 -0.29
218.0729 C16H10O+ 1 218.0726 1.3
219.0803 C16H11O+ 1 219.0804 -0.6
220.0519 C15H8O2+ 1 220.0519 0.18
221.0596 C15H9O2+ 1 221.0597 -0.34
231.0808 C17H11O+ 1 231.0804 1.38
233.0598 C16H9O2+ 1 233.0597 0.27
234.0674 C16H10O2+ 1 234.0675 -0.43
235.0753 C16H11O2+ 1 235.0754 -0.07
243.0806 C18H11O+ 1 243.0804 0.53
247.075 C17H11O2+ 1 247.0754 -1.36
248.0831 C17H12O2+ 1 248.0832 -0.41
249.0545 C16H9O3+ 1 249.0546 -0.48
249.0909 C17H13O2+ 1 249.091 -0.51
259.0754 C18H11O2+ 1 259.0754 0.09
263.0708 C17H11O3+ 1 263.0703 2.05
272.9404 C9H6IO2+ 1 272.9407 -0.93
275.07 C18H11O3+ 1 275.0703 -0.8
276.0779 C18H12O3+ 1 276.0781 -0.74
289.0857 C19H13O3+ 1 289.0859 -0.9
290.0939 C19H14O3+ 1 290.0937 0.5
333.9482 C14H7IO2+ 1 333.9485 -0.92
346.9566 C15H8IO2+ 1 346.9564 0.82
347.9637 C15H9IO2+ 1 347.9642 -1.26
358.9565 C16H8IO2+ 1 358.9564 0.49
372.8209 C7H3I2O2+ 1 372.8217 -2.1
460.853 C14H7I2O2+ 1 460.853 0.02
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
100.1121 5970669.6 999
115.054 99383.9 16
128.0623 97090.7 16
131.0492 1355050.5 226
157.0645 137346.6662 22
159.044 3835043.9 641
165.0694 157386.1 26
171.0439 494487.3 82
183.0805 101504.6 16
192.0568 591416.6 98
193.0649 220732 36
201.0909 2605405.3 435
205.065 641313.3 107
206.0725 187125.2 31
217.9222 126302.7 21
218.0729 123781.3 20
219.0803 160140 26
220.0519 384386.6 64
221.0596 1563609 261
231.0808 201801.5 33
233.0598 774261.3 129
234.0674 768177.6 128
235.0753 472996.4 79
243.0806 116285.5 19
245.9531 134096.2999 22
247.075 1230708.1 205
248.0831 912124.5 152
249.0545 453199.5 75
249.0909 121551.9 20
259.0754 185415.1 31
261.0907 119819.8535 20
262.0995 110533.8737 18
263.0708 131266.3 21
272.9404 316193.4 52
275.07 1662103.7 278
276.0779 1288038.8 215
289.0857 189357.4 31
290.0939 446882.3 74
333.9482 225938.6 37
346.9566 796006 133
347.9637 189361.1 31
358.9565 209256.7 35
372.8209 655747.2 109
460.853 374154.2 62
//
