ACCESSION: MSBNK-Eawag-EQ306703
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0a4i-9110000000-543b8de3c9ba390fa765
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.11
70.065 C4H8N+ 1 70.0651 -2.36
72.0808 C4H10N+ 1 72.0808 0.06
73.0886 C4H11N+ 1 73.0886 0.13
74.0964 C4H12N+ 1 74.0964 -0.48
86.0964 C5H12N+ 1 86.0964 0.16
100.1121 C6H14N+ 1 100.1121 0.34
131.0493 C9H7O+ 1 131.0491 0.98
159.0441 C10H7O2+ 1 159.0441 0.15
171.044 C11H7O2+ 1 171.0441 -0.5
201.0911 C13H13O2+ 1 201.091 0.42
205.065 C15H9O+ 1 205.0648 1.16
221.0597 C15H9O2+ 1 221.0597 0.02
231.081 C17H11O+ 1 231.0804 2.37
232.0527 C16H8O2+ 1 232.0519 3.4
233.0602 C16H9O2+ 1 233.0597 2.21
234.0683 C16H10O2+ 1 234.0675 3.46
235.0757 C16H11O2+ 1 235.0754 1.55
247.0757 C17H11O2+ 1 247.0754 1.55
248.0831 C17H12O2+ 1 248.0832 -0.45
249.0546 C16H9O3+ 1 249.0546 -0.08
249.0912 C17H13O2+ 1 249.091 0.94
250.0622 C16H10O3+ 1 250.0624 -1.14
259.0764 C18H11O2+ 1 259.0754 3.88
261.0552 C17H9O3+ 1 261.0546 2.07
263.07 C17H11O3+ 1 263.0703 -0.84
263.1072 C18H15O2+ 1 263.1067 2.07
272.9408 C9H6IO2+ 1 272.9407 0.43
275.0702 C18H11O3+ 1 275.0703 -0.33
276.0782 C18H12O3+ 1 276.0781 0.31
277.0862 C18H13O3+ 1 277.0859 1.04
290.0934 C19H14O3+ 1 290.0937 -1.23
333.95 C14H7IO2+ 1 333.9485 4.55
346.9577 C15H8IO2+ 1 346.9564 3.74
347.9654 C15H9IO2+ 1 347.9642 3.39
358.9577 C16H8IO2+ 1 358.9564 3.69
359.9651 C16H9IO2+ 1 359.9642 2.56
372.8216 C7H3I2O2+ 1 372.8217 -0.25
398.8377 C9H5I2O2+ 1 398.8374 0.77
460.854 C14H7I2O2+ 1 460.853 2.19
476.0726 C22H23INO3+ 1 476.0717 1.92
516.9162 C18H15I2O2+ 1 516.9156 1.21
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.0652 86467135.8 999
70.065 113214.3 1
72.0808 18029422.3 208
73.0886 1308711.2 15
74.0964 573187.3 6
86.0964 20911929.1 241
100.1121 16350422 188
131.0493 590435.4 6
159.0441 2565041.8 29
171.044 129324.1 1
201.0911 3855918.5 44
205.065 190641.3 2
221.0597 900192.9 10
231.081 162736 1
232.0527 142283.8 1
233.0602 571490.4 6
234.0683 555237.4 6
235.0757 427911.3 4
247.0757 478745.5 5
248.0831 817118.6 9
249.0546 458632 5
249.0912 482223.3 5
250.0622 89617.8 1
259.0764 207147.6 2
261.0552 135779.9 1
263.07 129252.7 1
263.1072 397383.3 4
272.9408 214423.2 2
275.0702 1203130.4 13
276.0782 2986468.3 34
277.0862 765795.6 8
290.0934 762781.5 8
333.95 139352 1
346.9577 534372.5 6
347.9654 499217 5
358.9577 353180.5 4
359.9651 141755.6 1
372.8216 929894.5 10
398.8377 305030.3 3
460.854 372248.3 4
476.0726 513209.9 5
516.9162 513366.2 5
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