ACCESSION: MSBNK-Eawag-EQ306702
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0pbj-9300003000-503a542bf1a7678f385e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.76
70.0652 C4H8N+ 1 70.0651 0.35
72.0808 C4H10N+ 1 72.0808 -0.22
73.0886 C4H11N+ 1 73.0886 -0.01
74.0964 C4H12N+ 1 74.0964 0.06
86.0964 C5H12N+ 1 86.0964 -0.07
100.1121 C6H14N+ 1 100.1121 0.34
131.0492 C9H7O+ 1 131.0491 0.3
159.0443 C10H7O2+ 1 159.0441 1.22
201.091 C13H13O2+ 1 201.091 -0.23
263.1063 C18H15O2+ 1 263.1067 -1.47
272.9416 C9H6IO2+ 1 272.9407 3.28
275.0699 C18H11O3+ 1 275.0703 -1.49
276.078 C18H12O3+ 1 276.0781 -0.31
277.0862 C18H13O3+ 1 277.0859 0.97
290.0939 C19H14O3+ 1 290.0937 0.46
359.9649 C16H9IO2+ 1 359.9642 2.14
372.8217 C7H3I2O2+ 1 372.8217 0.08
398.8377 C9H5I2O2+ 1 398.8374 0.97
476.072 C22H23INO3+ 1 476.0717 0.66
516.9155 C18H15I2O2+ 1 516.9156 -0.18
572.9415 C21H19I2O3+ 1 572.9418 -0.62
646.031 C25H30I2NO3+ 1 646.031 0.1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.0652 55953828.1 999
70.0652 112062.5 2
72.0808 14762622.8 263
73.0886 4294830.7 76
74.0964 583425.3 10
86.0964 33973890.8 606
100.1121 39045841.2 697
131.0492 107382.2 1
159.0443 367311.3 6
201.091 3513480.4 62
263.1063 201463.5 3
272.9416 98323.9 1
275.0699 145576.6 2
276.078 1927146.3 34
277.0862 1110309.9 19
290.0939 398178.2 7
319.1332 1200682.089 21
359.9649 143214.5 2
372.8217 263970.8 4
398.8377 414041.7 7
476.072 942289.5 16
516.9155 1049446.2 18
572.9415 1500610.1 26
646.031 41743973.8 745
//
