ACCESSION: MSBNK-Athens_Univ-AU228504
RECORD_TITLE: Propafenone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2285
CH$NAME: Propafenone
CH$NAME: 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27NO3
CH$EXACT_MASS: 341.1990937
CH$SMILES: CCCNCC(COc1ccccc1C(=O)CCc2ccccc2)O
CH$IUPAC: InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
CH$LINK: CAS
54063-53-5
CH$LINK: CHEBI
63619
CH$LINK: KEGG
C07381
CH$LINK: PUBCHEM
CID:4932
CH$LINK: INCHIKEY
JWHAUXFOSRPERK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4763
CH$LINK: COMPTOX
DTXSID9045184
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.712 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 342.207
MS$FOCUSED_ION: PRECURSOR_M/Z 342.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-014i-0910000000-4793e58c43fb866db0dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0907 C6H12NO+ 1 114.0913 -5.61
115.0537 C9H7+ 1 115.0542 -4.19
116.1064 C6H14NO+ 1 116.107 -5.4
117.069 C9H9+ 1 117.0699 -7.84
119.0489 C8H7O+ 1 119.0491 -1.97
121.0281 C7H5O2+ 1 121.0284 -2.43
128.0609 C10H8+ 1 128.0621 -8.73
129.0687 C10H9+ 1 129.0699 -8.97
131.048 C9H7O+ 1 131.0491 -8.69
131.0844 C10H11+ 1 131.0855 -8.53
133.0269 C8H5O2+ 1 133.0284 -11.66
133.0635 C9H9O+ 1 133.0648 -9.81
135.0425 C8H7O2+ 1 135.0441 -11.3
143.0847 C11H11+ 1 143.0855 -5.61
145.0645 C10H9O+ 1 145.0648 -1.7
147.043 C9H7O2+ 1 147.0441 -7.06
149.0584 C9H9O2+ 1 149.0597 -8.88
151.0375 C8H7O3+ 1 151.039 -9.85
157.0633 C11H9O+ 1 157.0648 -9.58
161.0588 C10H9O2+ 1 161.0597 -5.43
162.0626 C9[13]CH9O2+ 1 162.0636 -6.15
165.0696 C13H9+ 1 165.0699 -1.95
166.0765 C13H10+ 1 166.0777 -7.02
173.0594 C11H9O2+ 1 173.0597 -1.54
176.1415 C9H20O3+ 2 176.1407 4.35
178.0764 C14H10+ 1 178.0777 -7.43
179.0834 C14H11+ 1 179.0855 -12.15
181.1003 C14H13+ 1 181.1012 -5.07
187.0734 C12H11O2+ 1 187.0754 -10.25
191.0845 C15H11+ 1 191.0855 -5.13
192.1373 C12H18NO+ 1 192.1383 -5.37
193.1012 C15H13+ 1 193.1012 0.34
194.071 C14H10O+ 1 194.0726 -8.4
195.0773 C14H11O+ 1 195.0804 -16.24
202.0765 C16H10+ 1 202.0777 -6.09
203.0851 C16H11+ 1 203.0855 -1.99
204.0932 C16H12+ 1 204.0934 -0.62
209.0955 C15H13O+ 1 209.0961 -2.78
210.097 C14[13]CH13O+ 1 210.1 -14.36
210.1475 C12H20NO2+ 1 210.1489 -6.27
221.0954 C16H13O+ 1 221.0961 -3.12
222.0996 C16H14O+ 1 222.1039 -19.64
223.1107 C16H15O+ 1 223.1117 -4.82
227.1059 C15H15O2+ 1 227.1067 -3.23
232.0869 C17H12O+ 1 232.0883 -5.93
247.1104 C18H15O+ 1 247.1117 -5.5
265.122 C18H17O2+ 1 265.1223 -1.34
266.1255 C17[13]CH17O2+ 1 266.1262 -2.57
324.1971 C21H26NO2+ 1 324.1958 3.85
342.2049 C21H28NO3+ 1 342.2064 -4.15
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
114.0907 392 5
115.0537 3208 47
116.1064 67604 999
117.069 2104 31
119.0489 424 6
121.0281 1328 19
128.0609 1112 16
129.0687 3176 46
131.048 4776 70
131.0844 384 5
133.0269 1328 19
133.0635 5000 73
135.0425 760 11
143.0847 536 7
145.0645 1812 26
147.043 372 5
149.0584 656 9
151.0375 1580 23
157.0633 360 5
161.0588 5612 82
162.0626 376 5
165.0696 608 8
166.0765 896 13
173.0594 912 13
176.1415 504 7
178.0764 1320 19
179.0834 784 11
181.1003 1592 23
187.0734 448 6
191.0845 1056 15
192.1373 604 8
193.1012 980 14
194.071 952 14
195.0773 448 6
202.0765 448 6
203.0851 424 6
204.0932 508 7
209.0955 4520 66
210.097 588 8
210.1475 460 6
221.0954 1008 14
222.0996 424 6
223.1107 436 6
227.1059 804 11
232.0869 712 10
247.1104 1260 18
265.122 3052 45
266.1255 660 9
324.1971 956 14
342.2049 2176 32
//
