ACCESSION: MSBNK-Athens_Univ-AU228505
RECORD_TITLE: Propafenone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.723 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$FOCUSED_ION: BASE_PEAK 342.2071
MS$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-0900000000-a248b03ae3b7f26488d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.51
116.1064 C6H14NO+ 1 116.107 -4.9
117.0689 C9H9+ 1 117.0699 -8.21
117.1099 C5[13]CH14NO+ 1 117.1109 -8.71
121.0282 C7H5O2+ 1 121.0284 -1.35
123.0427 C7H7O2+ 1 123.0441 -11.18
128.0621 C10H8+ 1 128.0621 0.26
129.0689 C10H9+ 1 129.0699 -7.19
131.0476 C9H7O+ 1 131.0491 -11.39
133.0278 C8H5O2+ 1 133.0284 -4.28
133.0629 C9H9O+ 1 133.0648 -13.97
141.0685 C11H9+ 1 141.0699 -9.81
145.0635 C10H9O+ 1 145.0648 -8.96
151.0376 C8H7O3+ 1 151.039 -9.06
161.0583 C10H9O2+ 1 161.0597 -8.85
162.0639 C10H10O2+ 1 162.0675 -22.64
165.0694 C13H9+ 1 165.0699 -3.01
166.0773 C13H10+ 1 166.0777 -2.18
167.0843 C13H11+ 1 167.0855 -7.56
172.0734 C11H10NO+ 1 172.0757 -13.04
173.0589 C11H9O2+ 1 173.0597 -4.45
178.0771 C14H10+ 1 178.0777 -3.45
179.0843 C14H11+ 1 179.0855 -6.96
181.0999 C14H13+ 1 181.1012 -7.01
190.0757 C15H10+ 1 190.0777 -10.27
191.0836 C15H11+ 1 191.0855 -10.01
193.1021 C15H13+ 1 193.1012 4.96
194.0731 C14H10O+ 1 194.0726 2.62
202.0768 C16H10+ 1 202.0777 -4.41
203.0862 C16H11+ 1 203.0855 3.11
204.0919 C16H12+ 1 204.0934 -7.23
207.0804 C15H11O+ 1 207.0804 -0.24
209.0958 C15H13O+ 1 209.0961 -1.43
210.1022 C15H14O+ 1 210.1039 -8.15
218.0744 C16H10O+ 1 218.0726 8.03
231.0814 C17H11O+ 1 231.0804 4.11
232.0865 C17H12O+ 1 232.0883 -7.49
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
115.0538 3060 199
116.1064 15324 999
117.0689 308 20
117.1099 1364 88
121.0282 920 59
123.0427 304 19
128.0621 1340 87
129.0689 1224 79
131.0476 2844 185
133.0278 896 58
133.0629 1172 76
141.0685 372 24
145.0635 560 36
151.0376 596 38
161.0583 1212 79
162.0639 304 19
165.0694 1008 65
166.0773 1112 72
167.0843 332 21
172.0734 440 28
173.0589 412 26
178.0771 1908 124
179.0843 460 29
181.0999 636 41
190.0757 464 30
191.0836 620 40
193.1021 348 22
194.0731 764 49
202.0768 512 33
203.0862 612 39
204.0919 416 27
207.0804 344 22
209.0958 596 38
210.1022 320 20
218.0744 304 19
231.0814 512 33
232.0865 340 22
//
