ACCESSION: MSBNK-LCSB-LU037802
RECORD_TITLE: Amiodarone hydrochloride; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 378
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9470
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9468
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 645.0237
CH$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$LINK: CHEMSPIDER
2072
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.103 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 646.031
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22619407
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0pb9-9200000000-cb95021163cae3fa851a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.85
58.0651 C3H8N+ 1 58.0651 -0.58
70.065 C4H8N+ 1 70.0651 -1.69
72.0807 C4H10N+ 1 72.0808 -0.96
73.0885 C4H11N+ 1 73.0886 -1.03
74.0963 C4H12N+ 1 74.0964 -1.1
86.0964 C5H12N+ 1 86.0964 -0.68
98.0964 C6H12N+ 1 98.0964 -0.26
100.112 C6H14N+ 1 100.1121 -0.79
159.0439 C10H7O2+ 1 159.0441 -0.95
201.0909 C13H13O2+ 2 201.091 -0.54
248.0835 C17H12O2+ 3 248.0832 1.1
263.1067 C18H15O2+ 3 263.1067 0.05
275.0703 C18H11O3+ 3 275.0703 0.18
276.078 C18H12O3+ 3 276.0781 -0.52
277.0857 C18H13O3+ 3 277.0859 -0.89
290.0938 C19H14O3+ 3 290.0937 0.14
319.1328 C21H19O3+ 3 319.1329 -0.19
359.9637 C16H9IO2+ 3 359.9642 -1.47
372.8218 C7H3I2O2+ 1 372.8217 0.22
372.8579 C8H7I2O+ 1 372.8581 -0.62
374.9514 C16H8IO3+ 3 374.9513 0.42
375.9591 C16H9IO3+ 3 375.9591 -0.1
388.9669 C17H10IO3+ 3 388.9669 -0.12
398.8373 C9H5I2O2+ 1 398.8374 -0.14
402.9833 C18H12IO3+ 3 402.9826 1.8
416.9977 C19H14IO3+ 3 416.9982 -1.17
476.0722 C22H23INO3+ 1 476.0717 0.94
516.9161 C18H15I2O2+ 1 516.9156 0.93
646.0311 C25H30I2NO3+ 1 646.031 0.27
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0495 15934.3 1
58.0651 11636300 999
70.065 20611.2 1
72.0807 2572550 220
73.0885 1087073.5 93
74.0963 88804 7
86.0964 5576715.5 478
98.0964 15541.5 1
100.112 6134424.5 526
159.0439 44388.3 3
201.0909 465181.5 39
248.0835 19226.8 1
263.1067 20247.8 1
275.0703 18639.2 1
276.078 249560.9 21
277.0857 135779.4 11
290.0938 37392 3
319.1328 107786.7 9
359.9637 13980.5 1
372.8218 18496.3 1
372.8579 20292.9 1
374.9514 14859.9 1
375.9591 15647.2 1
388.9669 12902.1 1
398.8373 37690 3
402.9833 18673.3 1
416.9977 29610.6 2
476.0722 63151.8 5
516.9161 59701.8 5
646.0311 1432494.8 122
//
