ACCESSION: MSBNK-Athens_Univ-AU273304
RECORD_TITLE: Amiodarone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.890 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$FOCUSED_ION: BASE_PEAK 646.031
MS$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: splash10-0002-0020009000-f2c73335967d53f4174f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
159.0431 C10H7O2+ 1 159.0441 -6.28
201.0898 C13H13O2+ 3 201.091 -6.13
202.0926 C12[13]CH13O2+ 1 202.0949 -11.31
248.0853 C4H25IO3+ 3 248.0843 3.93
263.1057 C18H15O2+ 3 263.1067 -3.48
272.9401 C9H6IO2+ 1 272.9407 -2.27
275.0679 C18H11O3+ 3 275.0703 -8.56
276.0776 C18H12O3+ 3 276.0781 -1.72
277.085 C18H13O3+ 3 277.0859 -3.26
278.0888 C17[13]CH13O3+ 1 278.0898 -3.54
290.0923 C19H14O3+ 3 290.0937 -4.96
319.1331 C24H17N+ 3 319.1356 -7.73
320.1395 C23[13]CH17N+ 1 320.1395 0.14
359.9651 C3H22I2O3+ 3 359.9653 -0.5
372.8196 C7H3I2O2+ 1 372.8217 -5.6
372.8573 C8H7I2O+ 1 372.8581 -2.07
374.9507 C16H8IO3+ 3 374.9513 -1.63
375.9582 C16H9IO3+ 3 375.9591 -2.4
398.8364 C9H5I2O2+ 1 398.8374 -2.4
402.9834 C18H12IO3+ 3 402.9826 2.02
403.9903 C18H13IO3+ 3 403.9904 -0.13
416.9979 C19H14IO3+ 3 416.9982 -0.71
418.0081 C22H13IN+ 3 418.0087 -1.55
445.947 C12H18I2NO+ 3 445.9472 -0.45
476.0727 C22H23INO3+ 2 476.0717 2.05
504.0994 C24H27INO3+ 1 504.103 -7.22
516.9151 C18H15I2O2+ 2 516.9156 -1.02
517.908 C17[13]CH15I2O2+ 1 517.9195 -22.25
517.921 C17[13]CH15I2O2+ 1 517.9195 2.87
572.9413 C21H19I2O3+ 3 572.9418 -0.88
573.9439 C20[13]CH19I2O3+ 1 573.9457 -3.22
646.0323 C25H30I2NO3+ 1 646.031 2.07
647.0352 C24[13]CH30I2NO3+ 1 647.0349 0.48
648.0359 C23[13]C2H30I2NO3+ 1 648.0382 -3.63
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
159.0431 1340 13
201.0898 13480 135
202.0926 1908 19
248.0853 544 5
263.1057 1452 14
272.9401 688 6
275.0679 1172 11
276.0776 7668 77
277.085 5284 53
278.0888 1232 12
290.0923 1044 10
319.1331 5408 54
320.1395 780 7
359.9651 508 5
372.8196 916 9
372.8573 844 8
374.9507 600 6
375.9582 1148 11
398.8364 968 9
402.9834 544 5
403.9903 584 5
416.9979 1696 17
418.0081 1072 10
445.947 1276 12
476.0727 2644 26
504.0994 536 5
516.9151 3124 31
517.908 500 5
517.921 624 6
572.9413 3916 39
573.9439 1000 10
646.0323 99184 999
647.0352 33188 334
648.0359 4844 48
//