ACCESSION: MSBNK-LCSB-LU037803
RECORD_TITLE: Amiodarone hydrochloride; LC-ESI-QFT; MS2; CE: 45; 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 9504
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9502
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 18719789.5
MS$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$SPLASH: splash10-0a4i-9100000000-5c648b8041ce28e6ee6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.12
58.0651 C3H8N+ 1 58.0651 -0.38
70.065 C4H8N+ 1 70.0651 -1.58
72.0807 C4H10N+ 1 72.0808 -0.75
73.0885 C4H11N+ 1 73.0886 -0.82
74.0964 C4H12N+ 1 74.0964 -0.9
86.0964 C5H12N+ 1 86.0964 -0.5
100.112 C6H14N+ 1 100.1121 -0.49
131.0492 C9H7O+ 1 131.0491 0.3
159.044 C10H7O2+ 1 159.0441 -0.47
171.044 C11H7O2+ 1 171.0441 -0.24
201.091 C13H13O2+ 2 201.091 -0.09
205.0645 C15H9O+ 2 205.0648 -1.22
221.0596 C15H9O2+ 2 221.0597 -0.31
231.08 C17H11O+ 2 231.0804 -2.02
233.0595 C16H9O2+ 2 233.0597 -0.68
234.0676 C16H10O2+ 2 234.0675 0.13
235.0754 C16H11O2+ 2 235.0754 0.15
245.9538 C8H7IO+ 1 245.9536 0.92
247.0753 C17H11O2+ 2 247.0754 -0.28
248.0833 C17H12O2+ 3 248.0832 0.55
249.0548 C16H9O3+ 3 249.0546 0.91
249.0908 C17H13O2+ 2 249.091 -0.78
259.0753 C18H11O2+ 3 259.0754 -0.26
263.0703 C17H11O3+ 3 263.0703 0.2
263.1065 C18H15O2+ 2 263.1067 -0.76
272.9406 C9H6IO2+ 1 272.9407 -0.55
275.0703 C18H11O3+ 3 275.0703 -0.04
276.078 C18H12O3+ 3 276.0781 -0.19
277.0858 C18H13O3+ 3 277.0859 -0.45
289.0854 C19H13O3+ 3 289.0859 -1.72
290.0938 C19H14O3+ 3 290.0937 0.25
346.9567 C15H8IO2+ 3 346.9564 1.02
372.8215 C7H3I2O2+ 1 372.8217 -0.6
372.9715 C17H10IO2+ 3 372.972 -1.42
374.951 C16H8IO3+ 3 374.9513 -0.8
398.8362 C9H5I2O2+ 1 398.8374 -2.89
476.0727 C22H23INO3+ 1 476.0717 2.09
516.9141 C18H15I2O2+ 1 516.9156 -2.97
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0494 23975.3 1
58.0651 14244516 999
70.065 41847.8 2
72.0807 2726080.2 191
73.0885 322930.5 22
74.0964 87334.2 6
86.0964 2758758.8 193
100.112 1977327 138
131.0492 49250.9 3
159.044 243837.8 17
171.044 35048.6 2
201.091 319565.2 22
205.0645 14538.5 1
221.0596 63543.1 4
231.08 15190.2 1
233.0595 44208.6 3
234.0676 40978.1 2
235.0754 30895.4 2
245.9538 18851.8 1
247.0753 42150.1 2
248.0833 67190.5 4
249.0548 21126.8 1
249.0908 28501.9 1
259.0753 19772.2 1
263.0703 17120.1 1
263.1065 25683.3 1
272.9406 27883.2 1
275.0703 103846.5 7
276.078 261654.8 18
277.0858 55881.9 3
289.0854 14616.5 1
290.0938 66606.7 4
346.9567 43762 3
372.8215 49356.8 3
372.9715 15045.4 1
374.951 16154.3 1
398.8362 15673 1
476.0727 23078.8 1
516.9141 16067.9 1
//
