ACCESSION: MSBNK-LCSB-LU037804
RECORD_TITLE: Amiodarone hydrochloride; LC-ESI-QFT; MS2; CE: 60; 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 9497
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9495
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 17451204
MS$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$SPLASH: splash10-0a4i-9000000000-1b1234ae8244de916339
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.58
58.0651 C3H8N+ 1 58.0651 -0.38
70.065 C4H8N+ 1 70.0651 -1.69
72.0807 C4H10N+ 1 72.0808 -0.75
73.0885 C4H11N+ 1 73.0886 -1.34
74.0963 C4H12N+ 1 74.0964 -1.2
86.0964 C5H12N+ 1 86.0964 -0.41
91.0543 C7H7+ 1 91.0542 0.84
100.112 C6H14N+ 1 100.1121 -0.26
103.0541 C8H7+ 1 103.0542 -1.08
115.0543 C9H7+ 1 115.0542 0.24
117.0697 C9H9+ 1 117.0699 -1.39
118.0412 C8H6O+ 1 118.0413 -0.88
131.0491 C9H7O+ 1 131.0491 -0.05
131.0855 C10H11+ 1 131.0855 0.01
159.044 C10H7O2+ 1 159.0441 -0.09
165.07 C13H9+ 2 165.0699 0.83
171.044 C11H7O2+ 1 171.0441 -0.24
178.0777 C14H10+ 2 178.0777 -0.22
179.0494 C13H7O+ 2 179.0491 1.55
191.0855 C15H11+ 2 191.0855 -0.12
192.0569 C14H8O+ 2 192.057 -0.21
193.0647 C14H9O+ 2 193.0648 -0.58
201.0909 C13H13O2+ 2 201.091 -0.62
205.0648 C15H9O+ 2 205.0648 0.11
206.0724 C15H10O+ 2 206.0726 -1.27
207.0804 C15H11O+ 2 207.0804 0.02
217.9228 C6H3IO+ 1 217.9223 2.11
218.0724 C16H10O+ 2 218.0726 -0.77
219.0804 C16H11O+ 2 219.0804 -0.4
220.0517 C15H8O2+ 2 220.0519 -0.82
220.0882 C16H12O+ 2 220.0883 -0.16
221.0597 C15H9O2+ 2 221.0597 -0.17
231.0801 C17H11O+ 2 231.0804 -1.43
233.0596 C16H9O2+ 2 233.0597 -0.35
234.0674 C16H10O2+ 2 234.0675 -0.65
235.0753 C16H11O2+ 2 235.0754 -0.3
247.0754 C17H11O2+ 2 247.0754 0.28
248.0832 C17H12O2+ 2 248.0832 -0.07
249.0542 C16H9O3+ 2 249.0546 -1.79
259.0756 C18H11O2+ 3 259.0754 0.92
261.0546 C17H9O3+ 3 261.0546 -0.07
261.091 C18H13O2+ 3 261.091 0.01
272.9403 C9H6IO2+ 1 272.9407 -1.33
275.0701 C18H11O3+ 3 275.0703 -0.6
276.0782 C18H12O3+ 3 276.0781 0.36
289.0855 C19H13O3+ 3 289.0859 -1.51
333.949 C14H7IO2+ 3 333.9485 1.31
346.9559 C15H8IO2+ 3 346.9564 -1.18
372.8232 C7H3I2O2+ 1 372.8217 4.07
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
56.0495 18459 1
58.0651 11858398 999
70.065 41952.5 3
72.0807 1561649.8 131
73.0885 64312.7 5
74.0963 63550.6 5
86.0964 1283246.1 108
91.0543 13444.6 1
100.112 522117.7 43
103.0541 17685.3 1
115.0543 15946.9 1
117.0697 12515.5 1
118.0412 15554.9 1
131.0491 175946.5 14
131.0855 12858.7 1
159.044 396194.6 33
165.07 25578.1 2
171.044 56186.9 4
178.0777 16551.7 1
179.0494 18741.9 1
191.0855 13219.8 1
192.0569 48811 4
193.0647 33601.5 2
201.0909 140551.5 11
205.0648 87622.7 7
206.0724 27274.8 2
207.0804 12824.4 1
217.9228 18855.8 1
218.0724 25839.9 2
219.0804 26788.9 2
220.0517 26569.6 2
220.0882 19205.3 1
221.0597 115850.8 9
231.0801 30043.6 2
233.0596 48967.9 4
234.0674 72167.2 6
235.0753 39118.4 3
247.0754 108489.5 9
248.0832 62793.4 5
249.0542 21451.7 1
259.0756 29510.4 2
261.0546 17206.4 1
261.091 14932.8 1
272.9403 12413.4 1
275.0701 92833.1 7
276.0782 64312.1 5
289.0855 18813.4 1
333.949 13785.3 1
346.9559 35959.4 3
372.8232 13368.5 1
//
