ACCESSION: MSBNK-Athens_Univ-AU273306
RECORD_TITLE: Amiodarone; LC-ESI-QTOF; MS2; CE: Ramp 28.6-43.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 28.6-43.0 eV
AC$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 11.854 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$FOCUSED_ION: BASE_PEAK 646.0302
MS$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: splash10-0002-5000009000-65f62bf03d688c587198
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0648 C3H8N+ 1 58.0651 -5.49
59.0683 C2[13]CH8N+ 1 59.069 -12.22
72.0805 C4H10N+ 1 72.0808 -3.49
73.0883 C4H11N+ 1 73.0886 -4.1
86.0965 C5H12N+ 1 86.0964 1.27
87.0993 C4[13]CH12N+ 1 87.1003 -11.49
100.1128 C6H14N+ 1 100.1121 7.58
101.1164 C5[13]CH14N+ 1 101.116 4.56
201.0899 C13H13O2+ 3 201.091 -5.55
276.0776 C18H12O3+ 3 276.0781 -1.78
277.0838 C18H13O3+ 3 277.0859 -7.6
319.1321 C21H19O3+ 3 319.1329 -2.38
476.0714 C22H23INO3+ 1 476.0717 -0.58
516.9165 C18H15I2O2+ 1 516.9156 1.77
572.942 C21H19I2O3+ 3 572.9418 0.32
646.0324 C25H30I2NO3+ 1 646.031 2.28
647.0355 C24[13]CH30I2NO3+ 1 647.0349 0.95
648.0389 C23[13]C2H30I2NO3+ 1 648.0382 0.99
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
58.0648 142184 473
59.0683 5020 16
72.0805 25616 85
73.0883 14908 49
86.0965 63256 210
87.0993 2788 9
100.1128 40936 136
101.1164 2512 8
201.0899 8212 27
276.0776 6224 20
277.0838 4152 13
319.1321 2932 9
476.0714 2240 7
516.9165 2696 8
572.942 4144 13
646.0324 299700 999
647.0355 89704 299
648.0389 13180 43
//
