ACCESSION: MSBNK-Athens_Univ-AU273305
RECORD_TITLE: Amiodarone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2733
CH$NAME: Amiodarone
CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H29I2NO3
CH$EXACT_MASS: 645.0236898
CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.860 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 646.0299
MS$FOCUSED_ION: PRECURSOR_M/Z 646.031
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0fb9-0192101000-1d6af861add691cb524f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0477 C9H7O+ 1 131.0491 -11.18
158.0339 C10H6O2+ 1 158.0362 -14.62
159.0422 C10H7O2+ 1 159.0441 -11.75
160.0465 C9[13]CH7O2+ 1 160.048 -8.95
171.0432 C11H7O2+ 1 171.0441 -5.14
171.0798 C12H11O+ 1 171.0804 -3.61
183.078 C13H11O+ 2 183.0804 -13.5
199.0747 C13H11O2+ 3 199.0754 -3.46
201.0898 C13H13O2+ 3 201.091 -5.96
202.0928 C12[13]CH13O2+ 1 202.0949 -10.52
205.0625 C15H9O+ 2 205.0648 -11.02
220.09 C3H25IO2+ 2 220.0894 3.02
221.0576 C15H9O2+ 2 221.0597 -9.31
222.0637 C15H10O2+ 2 222.0675 -17.14
233.0591 C16H9O2+ 3 233.0597 -2.78
234.0662 C16H10O2+ 3 234.0675 -5.75
235.0732 C16H11O2+ 2 235.0754 -9.3
245.9519 C8H7IO+ 1 245.9536 -6.92
246.0694 C4H23IO3+ 3 246.0686 2.99
247.0731 C17H11O2+ 3 247.0754 -9.05
247.1125 C5H28IO2+ 2 247.1129 -1.48
248.0818 C17H12O2+ 3 248.0832 -5.69
249.0526 C16H9O3+ 3 249.0546 -8.06
249.089 C17H13O2+ 3 249.091 -8.13
250.0608 C16H10O3+ 3 250.0624 -6.57
259.0754 C18H11O2+ 3 259.0754 0.36
260.0832 C18H12O2+ 3 260.0832 0
261.0867 C18H13O2+ 2 261.091 -16.51
262.0622 C17H10O3+ 3 262.0624 -0.99
262.0994 C18H14O2+ 3 262.0988 2.01
263.07 C20H9N+ 3 263.073 -11.1
263.1051 C18H15O2+ 3 263.1067 -5.77
264.0768 C19[13]CH9N+ 1 264.0769 -0.18
264.111 C17[13]CH15O2+ 1 264.1106 1.76
272.9401 C9H6IO2+ 1 272.9407 -2.38
273.0881 C19H13O2+ 3 273.091 -10.72
275.0703 C18H11O3+ 3 275.0703 0.18
275.1001 C5H26INO3+ 3 275.0952 17.99
276.077 C18H12O3+ 3 276.0781 -4.06
277.084 C18H13O3+ 3 277.0859 -7.01
278.0907 C17[13]CH13O3+ 1 278.0898 2.98
289.0844 C19H13O3+ 3 289.0859 -5.4
290.0936 C19H14O3+ 3 290.0937 -0.5
291.0979 C19H15O3+ 2 291.1016 -12.44
291.1401 C10H30IN+ 2 291.1417 -5.81
319.1324 C21H19O3+ 3 319.1329 -1.48
320.1353 C20[13]CH19O3+ 1 320.1368 -4.5
331.9679 C15H9IO+ 2 331.9693 -4.09
346.9556 C15H8IO2+ 3 346.9564 -2.21
347.9623 C15H9IO2+ 3 347.9642 -5.27
356.8271 C7H3I2O+ 2 356.8268 0.84
358.9563 C16H8IO2+ 3 358.9564 -0.15
359.9626 C16H9IO2+ 3 359.9642 -4.25
360.9662 C2H21I2NO3+ 4 360.9605 15.71
372.822 C7H3I2O2+ 1 372.8217 0.9
372.8563 C8H7I2O+ 1 372.8581 -4.78
372.9733 C4H23I2O3+ 3 372.9731 0.51
373.975 C17H11IO2+ 5 373.9798 -12.82
374.9493 C16H8IO3+ 3 374.9513 -5.38
375.9581 C19H7IN+ 3 375.9618 -9.75
376.9686 C18[13]CH7IN+ 1 376.9657 7.8
388.9675 C17H10IO3+ 3 388.9669 1.47
389.9666 C16H9INO3+ 2 389.9622 11.33
390.0041 C4H26I2NO3+ 4 389.9997 11.27
398.8366 C9H5I2O2+ 1 398.8374 -1.85
401.9721 C18H11IO3+ 4 401.9747 -6.48
402.9791 C21H10IN+ 4 402.9852 -15.29
403.9819 C20[13]CH10IN+ 1 403.9892 -17.91
416.9973 C19H14IO3+ 3 416.9982 -2.12
417.9972 C19H15IO3+ 2 418.006 -21.14
418.0077 C19H15IO3+ 3 418.006 3.96
445.0251 C21H18IO3+ 4 445.0295 -9.85
445.9492 C22H7IO3+ 4 445.9434 12.95
446.9442 C21[13]CH7IO3+ 1 446.9473 -7.1
460.8532 C14H7I2O2+ 1 460.853 0.48
472.8554 C15H7I2O2+ 1 472.853 5.11
474.8608 C14H7I2NO2+ 2 474.8561 9.86
476.0703 C22H23INO3+ 1 476.0717 -3.04
477.072 C21[13]CH23INO3+ 1 477.0756 -7.54
516.9151 C18H15I2O2+ 2 516.9156 -0.88
517.9172 C17[13]CH15I2O2+ 1 517.9195 -4.44
546.9275 C22H15I2N+ 2 546.9288 -2.41
572.9411 C24H17I2N+ 3 572.9445 -5.97
573.9459 C23[13]CH17I2N+ 1 573.9484 -4.33
646.0314 C25H30I2NO3+ 1 646.031 0.64
647.036 C24[13]CH30I2NO3+ 1 647.0349 1.81
648.0438 C23[13]C2H30I2NO3+ 1 648.0382 8.59
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
131.0477 1628 86
158.0339 308 16
159.0422 5300 282
160.0465 672 35
171.0432 1204 64
171.0798 672 35
183.078 340 18
199.0747 420 22
201.0898 18772 999
202.0928 3516 187
205.0625 380 20
220.09 304 16
221.0576 1520 80
222.0637 560 29
233.0591 1392 74
234.0662 1480 78
235.0732 1716 91
245.9519 404 21
246.0694 440 23
247.0731 1128 60
247.1125 356 18
248.0818 2760 146
249.0526 940 50
249.089 1640 87
250.0608 356 18
259.0754 788 41
260.0832 568 30
261.0867 408 21
262.0622 312 16
262.0994 472 25
263.07 944 50
263.1051 3152 167
264.0768 336 17
264.111 924 49
272.9401 1172 62
273.0881 428 22
275.0703 3824 203
275.1001 348 18
276.077 12260 652
277.084 7724 411
278.0907 1136 60
289.0844 496 26
290.0936 3144 167
291.0979 1248 66
291.1401 532 28
319.1324 2604 138
320.1353 920 48
331.9679 380 20
346.9556 1760 93
347.9623 1472 78
356.8271 612 32
358.9563 680 36
359.9626 1560 83
360.9662 532 28
372.822 2656 141
372.8563 704 37
372.9733 456 24
373.975 500 26
374.9493 1412 75
375.9581 1380 73
376.9686 340 18
388.9675 952 50
389.9666 352 18
390.0041 416 22
398.8366 2180 116
401.9721 388 20
402.9791 1184 63
403.9819 452 24
416.9973 1852 98
417.9972 828 44
418.0077 804 42
445.0251 564 30
445.9492 932 49
446.9442 336 17
460.8532 816 43
472.8554 544 28
474.8608 356 18
476.0703 2796 148
477.072 748 39
516.9151 4044 215
517.9172 852 45
546.9275 352 18
572.9411 1084 57
573.9459 432 22
646.0314 10268 546
647.036 3076 163
648.0438 572 30
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