ACCESSION: MSBNK-LCSB-LU037805
RECORD_TITLE: Amiodarone hydrochloride; LC-ESI-QFT; MS2; CE: 75; 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 9458
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9457
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 19852610
MS$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$SPLASH: splash10-0a4i-9100000000-7e74f6cd362736ed1cb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.53
58.0651 C3H8N+ 1 58.0651 0.21
70.0651 C4H8N+ 1 70.0651 -0.6
72.0808 C4H10N+ 1 72.0808 -0.12
73.0887 C4H11N+ 1 73.0886 0.85
74.0964 C4H12N+ 1 74.0964 -0.18
86.0965 C5H12N+ 1 86.0964 0.3
89.0386 C7H5+ 1 89.0386 -0.22
90.0465 C7H6+ 1 90.0464 1.58
91.0542 C7H7+ 1 91.0542 0.08
95.0491 C6H7O+ 1 95.0491 -0.38
100.1121 C6H14N+ 1 100.1121 0.2
102.0465 C8H6+ 1 102.0464 1.34
103.0543 C8H7+ 1 103.0542 0.33
105.0336 C7H5O+ 1 105.0335 0.92
115.0542 C9H7+ 1 115.0542 0.17
117.0698 C9H9+ 1 117.0699 -0.54
118.0414 C8H6O+ 1 118.0413 0.73
128.062 C10H8+ 1 128.0621 -0.07
129.07 C10H9+ 1 129.0699 0.91
131.0492 C9H7O+ 1 131.0491 0.42
157.065 C11H9O+ 1 157.0648 1.18
159.0441 C10H7O2+ 1 159.0441 0.49
163.0542 C13H7+ 2 163.0542 -0.23
165.07 C13H9+ 2 165.0699 0.74
168.0571 C12H8O+ 1 168.057 0.83
169.0648 C12H9O+ 1 169.0648 0.03
171.044 C11H7O2+ 1 171.0441 -0.33
176.0622 C14H8+ 2 176.0621 0.96
178.0777 C14H10+ 2 178.0777 0.12
179.0492 C13H7O+ 2 179.0491 0.19
179.0858 C14H11+ 2 179.0855 1.25
189.0701 C15H9+ 2 189.0699 1.2
190.078 C15H10+ 2 190.0777 1.46
191.0856 C15H11+ 2 191.0855 0.6
192.057 C14H8O+ 2 192.057 0.19
193.0649 C14H9O+ 2 193.0648 0.45
201.0909 C13H13O2+ 2 201.091 -0.54
202.0776 C16H10+ 2 202.0777 -0.61
203.0857 C16H11+ 2 203.0855 0.62
205.0649 C15H9O+ 2 205.0648 0.71
206.0726 C15H10O+ 2 206.0726 -0.01
207.0804 C15H11O+ 2 207.0804 -0.06
217.9223 C6H3IO+ 1 217.9223 -0.06
218.0728 C16H10O+ 2 218.0726 0.77
219.0805 C16H11O+ 2 219.0804 0.23
220.0522 C15H8O2+ 2 220.0519 1.33
220.0884 C16H12O+ 2 220.0883 0.81
221.0597 C15H9O2+ 2 221.0597 -0.03
231.0806 C17H11O+ 2 231.0804 0.62
233.0597 C16H9O2+ 2 233.0597 0.11
234.0677 C16H10O2+ 2 234.0675 0.85
235.0753 C16H11O2+ 2 235.0754 -0.36
245.06 C17H9O2+ 3 245.0597 1.23
247.0754 C17H11O2+ 2 247.0754 0.28
248.0829 C17H12O2+ 2 248.0832 -1.24
258.0684 C5H23IO3+ 3 258.0686 -0.99
259.0753 C18H11O2+ 3 259.0754 -0.02
261.0551 C17H9O3+ 3 261.0546 1.92
275.0701 C18H11O3+ 3 275.0703 -0.6
346.9564 C15H8IO2+ 3 346.9564 0.14
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
56.0496 23466 2
58.0651 11628681 999
70.0651 36790.9 3
72.0808 1003996.4 86
73.0887 11687 1
74.0964 34104.8 2
86.0965 789710.6 67
89.0386 25035.3 2
90.0465 16456.7 1
91.0542 37885.4 3
95.0491 17689.3 1
100.1121 161348 13
102.0465 14494.3 1
103.0543 67128.5 5
105.0336 12314.7 1
115.0542 55941.6 4
117.0698 11711.2 1
118.0414 27361.6 2
128.062 17695.6 1
129.07 12680.3 1
131.0492 444747.9 38
157.065 11794.9 1
159.0441 395659.8 33
163.0542 20878 1
165.07 155845.5 13
168.0571 31993.5 2
169.0648 13268.5 1
171.044 45108.9 3
176.0622 28807.8 2
178.0777 50884.9 4
179.0492 45157.8 3
179.0858 14013.1 1
189.0701 29249.3 2
190.078 15187.1 1
191.0856 47683.4 4
192.057 174347.8 14
193.0649 51962.7 4
201.0909 23367.5 2
202.0776 27395.4 2
203.0857 15853.6 1
205.0649 179748.4 15
206.0726 33796.7 2
207.0804 22497.6 1
217.9223 36536.6 3
218.0728 49847.6 4
219.0805 74253.2 6
220.0522 24141.8 2
220.0884 13083 1
221.0597 87519.1 7
231.0806 39313.7 3
233.0597 27767.3 2
234.0677 44489.9 3
235.0753 22536 1
245.06 21127.9 1
247.0754 124350.7 10
248.0829 19213.9 1
258.0684 12258.7 1
259.0753 18455.1 1
261.0551 12278.6 1
275.0701 39811.3 3
346.9564 12367.4 1
//
