ACCESSION: MSBNK-Athens_Univ-AU228503
RECORD_TITLE: Propafenone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.704 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$FOCUSED_ION: BASE_PEAK 342.2062
MS$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: splash10-014l-0938000000-1cd4795575b735543dd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 C9H7+ 1 115.0542 -9.32
116.1062 C6H14NO+ 1 116.107 -6.75
117.0686 C9H9+ 1 117.0699 -11.28
117.1092 C5[13]CH14NO+ 1 117.1109 -14.27
121.0279 C7H5O2+ 1 121.0284 -3.97
129.0685 C10H9+ 1 129.0699 -10.59
131.0482 C9H7O+ 1 131.0491 -6.92
133.0636 C9H9O+ 1 133.0648 -9.1
135.0429 C8H7O2+ 1 135.0441 -8.33
143.0838 C11H11+ 1 143.0855 -11.78
145.0633 C10H9O+ 1 145.0648 -10.09
151.0386 C8H7O3+ 2 151.039 -2.43
161.058 C10H9O2+ 1 161.0597 -10.84
162.0618 C9[13]CH9O2+ 1 162.0636 -11.35
173.0576 C11H9O2+ 1 173.0597 -12.28
176.1427 C12H18N+ 2 176.1434 -3.96
181.0997 C14H13+ 1 181.1012 -8.42
190.1208 C12H16NO+ 1 190.1226 -9.57
192.1369 C12H18NO+ 1 192.1383 -7.02
209.0948 C15H13O+ 1 209.0961 -6.17
210.0984 C14[13]CH13O+ 1 210.1 -7.4
210.1478 C12H20NO2+ 1 210.1489 -5.03
220.132 C13H18NO2+ 1 220.1332 -5.7
221.0951 C16H13O+ 1 221.0961 -4.29
223.1099 C16H15O+ 1 223.1117 -8.26
227.105 C15H15O2+ 1 227.1067 -7.07
239.1067 C16H15O2+ 1 239.1067 0.22
247.1097 C18H15O+ 1 247.1117 -8.39
265.1212 C18H17O2+ 1 265.1223 -4.3
266.1256 C17[13]CH17O2+ 1 266.1262 -2.3
267.1289 C16[13]C2H17O2+ 1 267.1296 -2.35
324.1952 C21H26NO2+ 1 324.1958 -1.93
325.1986 C20[13]CH26NO2+ 1 325.1997 -3.45
326.2014 C19[13]C2H26NO2+ 1 326.2031 -5.12
342.2062 C21H28NO3+ 1 342.2064 -0.6
343.2094 C20[13]CH28NO3+ 1 343.2103 -2.61
344.2119 C19[13]C2H28NO3+ 1 344.2136 -5.04
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
115.0532 3500 13
116.1062 259580 999
117.0686 2744 10
117.1092 19748 76
121.0279 1568 6
129.0685 7496 28
131.0482 5116 19
133.0636 7420 28
135.0429 3188 12
143.0838 1832 7
145.0633 2572 9
151.0386 1364 5
161.058 20508 78
162.0618 1892 7
173.0576 1408 5
176.1427 2444 9
181.0997 1324 5
190.1208 2504 9
192.1369 2548 9
209.0948 17452 67
210.0984 2988 11
210.1478 5488 21
220.132 1624 6
221.0951 2932 11
223.1099 2180 8
227.105 5008 19
239.1067 1544 5
247.1097 6108 23
265.1212 59144 227
266.1256 13044 50
267.1289 1740 6
324.1952 41180 158
325.1986 8988 34
326.2014 1372 5
342.2062 212504 817
343.2094 46032 177
344.2119 5968 22
//
