ACCESSION: MSBNK-LCSB-LU037806
RECORD_TITLE: Amiodarone hydrochloride; LC-ESI-QFT; MS2; CE: 90; 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 9437
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9432
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 17683062.5
MS$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$SPLASH: splash10-0a4i-9100000000-9890d273546cbaf5f43c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.47
56.0495 C3H6N+ 1 56.0495 0.45
58.0651 C3H8N+ 1 58.0651 -0.45
63.0228 C5H3+ 1 63.0229 -1.49
65.0385 C5H5+ 1 65.0386 -0.77
70.0651 C4H8N+ 1 70.0651 -0.82
72.0807 C4H10N+ 1 72.0808 -0.86
74.0964 C4H12N+ 1 74.0964 -0.9
86.0964 C5H12N+ 1 86.0964 -0.41
89.0385 C7H5+ 1 89.0386 -0.31
90.0464 C7H6+ 1 90.0464 -0.28
91.018 C6H3O+ 1 91.0178 1.77
91.0542 C7H7+ 1 91.0542 0.25
92.0255 C6H4O+ 1 92.0257 -1.38
95.0491 C6H7O+ 1 95.0491 -0.3
100.112 C6H14N+ 1 100.1121 -0.34
102.0464 C8H6+ 1 102.0464 -0.38
103.0542 C8H7+ 1 103.0542 -0.34
105.0336 C7H5O+ 1 105.0335 1.21
115.0542 C9H7+ 1 115.0542 0.04
118.0413 C8H6O+ 1 118.0413 -0.11
128.062 C10H8+ 1 128.0621 -0.78
131.0491 C9H7O+ 1 131.0491 -0.16
139.0541 C11H7+ 1 139.0542 -0.61
152.0621 C12H8+ 1 152.0621 0.06
157.0648 C11H9O+ 1 157.0648 -0.08
159.044 C10H7O2+ 1 159.0441 -0.28
163.0541 C13H7+ 2 163.0542 -0.88
164.0621 C13H8+ 2 164.0621 0.35
165.0699 C13H9+ 2 165.0699 0
168.0568 C12H8O+ 1 168.057 -0.8
169.0648 C12H9O+ 1 169.0648 0.12
171.044 C11H7O2+ 1 171.0441 -0.6
176.062 C14H8+ 2 176.0621 -0.43
177.0697 C14H9+ 2 177.0699 -0.76
178.0776 C14H10+ 2 178.0777 -0.65
179.0492 C13H7O+ 2 179.0491 0.27
179.0855 C14H11+ 2 179.0855 -0.37
181.0646 C13H9O+ 2 181.0648 -1.13
189.0698 C15H9+ 2 189.0699 -0.33
190.0777 C15H10+ 2 190.0777 0.02
191.0855 C15H11+ 2 191.0855 0.04
192.0569 C14H8O+ 2 192.057 -0.29
193.0648 C14H9O+ 2 193.0648 0.13
196.052 C13H8O2+ 2 196.0519 0.48
202.0778 C16H10+ 2 202.0777 0.68
203.0489 C15H7O+ 2 203.0491 -0.99
203.0855 C16H11+ 2 203.0855 -0.05
205.0648 C15H9O+ 2 205.0648 0.19
206.0726 C15H10O+ 2 206.0726 -0.3
207.0803 C15H11O+ 2 207.0804 -0.72
215.0854 C17H11+ 2 215.0855 -0.47
217.9225 C6H3IO+ 1 217.9223 0.99
218.0725 C16H10O+ 2 218.0726 -0.56
219.0805 C16H11O+ 2 219.0804 0.44
220.0519 C15H8O2+ 2 220.0519 0.15
221.0598 C15H9O2+ 2 221.0597 0.25
231.0804 C17H11O+ 2 231.0804 -0.37
233.0593 C16H9O2+ 2 233.0597 -1.59
234.0675 C16H10O2+ 2 234.0675 0
245.0597 C17H9O2+ 2 245.0597 -0.07
247.0751 C17H11O2+ 2 247.0754 -1.02
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
53.0386 18514.2 1
56.0495 37304.5 3
58.0651 10595247 999
63.0228 34718.2 3
65.0385 13938.4 1
70.0651 27747 2
72.0807 611671.3 57
74.0964 25783 2
86.0964 428303.9 40
89.0385 48946.8 4
90.0464 14274.8 1
91.018 15769 1
91.0542 52093.1 4
92.0255 11998.2 1
95.0491 45112.4 4
100.112 50954.8 4
102.0464 63273.9 5
103.0542 146277 13
105.0336 19890.9 1
115.0542 98775.4 9
118.0413 21968.9 2
128.062 30830.9 2
131.0491 581161.9 54
139.0541 12622 1
152.0621 25435.7 2
157.0648 12918.4 1
159.044 210978 19
163.0541 86836 8
164.0621 25323.3 2
165.0699 270216.1 25
168.0568 69134.2 6
169.0648 38325.1 3
171.044 31621.3 2
176.062 89156.4 8
177.0697 15317.9 1
178.0776 89529.5 8
179.0492 38885 3
179.0855 12123.1 1
181.0646 14580.1 1
189.0698 80870.4 7
190.0777 34793.9 3
191.0855 82873 7
192.0569 201342.2 18
193.0648 38078.4 3
196.052 13507 1
202.0778 46888.7 4
203.0489 12333.3 1
203.0855 13180.4 1
205.0648 210634 19
206.0726 18352.4 1
207.0803 12088.1 1
215.0854 14211.2 1
217.9225 25981.6 2
218.0725 66042.4 6
219.0805 51190.4 4
220.0519 13314.4 1
221.0598 46485 4
231.0804 38633.8 3
233.0593 11050.1 1
234.0675 21889.7 2
245.0597 14842.5 1
247.0751 61121.2 5
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