ACCESSION: MSBNK-UFZ-WANA052611C9CFPH
RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 645.023689788
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.725 min

MS$FOCUSED_ION: BASE_PEAK 646.0325
MS$FOCUSED_ION: PRECURSOR_M/Z 646.031
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3593559.75
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 3.11.2

PK$SPLASH: splash10-0udr-9710000000-0cd1408f56764df35206
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.081 C4H10N+ 1 72.0808 2.54
  73.0888 C4H11N+ 1 73.0886 2.55
  86.0968 C5H12N+ 1 86.0964 3.91
  100.1125 C6H14N+ 1 100.1121 3.77
  159.0443 C10H7O2+ 1 159.0441 1.82
  201.0917 H26IO3+ 2 201.0921 -2.27
  248.0825 C17H12O2+ 1 248.0832 -2.63
  276.0787 C18H12O3+ 1 276.0781 2.26
  277.0871 C18H13O3+ 1 277.0859 4.4
  319.1329 C21H19O3+ 1 319.1329 0.04
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.081 60991.4 418
  73.0888 13762.1 94
  86.0968 99372.4 682
  100.1125 145486 999
  159.0443 2061 14
  201.0917 19404.6 133
  248.0825 1547.9 10
  276.0787 10102.7 69
  277.0871 5578.8 38
  319.1329 2141.9 14
//