ACCESSION: MSBNK-Eawag-EQ302052
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3020
CH$NAME: Flecainide
CH$NAME: N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20F6N2O3
CH$EXACT_MASS: 414.13781
CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
CH$LINK: CAS
54143-55-4
CH$LINK: KEGG
C07001
CH$LINK: PUBCHEM
CID:3356
CH$LINK: INCHIKEY
DJBNUMBKLMJRSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3239
CH$LINK: COMPTOX
DTXSID8023054
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.1364
MS$FOCUSED_ION: PRECURSOR_M/Z 413.1305
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-0190000000-201f2152d161a1ff83e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0099 C2HFN- 1 58.0099 0.16
95.0139 C5H3O2- 1 95.0139 0.29
108.0217 C6H4O2- 1 108.0217 0.3
123.0088 C6H3O3- 1 123.0088 0.26
125.0244 C6H5O3- 1 125.0244 0.1
135.0088 C7H3O3- 1 135.0088 0.54
136.0166 C7H4O3- 1 136.0166 0.13
139.0877 C7H11N2O- 1 139.0877 -0.05
146.0247 C8H4NO2- 1 146.0248 -0.7
151.0201 C8H4FO2- 1 151.0201 -0.14
151.0274 C7H5NO3- 1 151.0275 -0.47
152.0354 C7H6NO3- 1 152.0353 0.55
159.0325 C9H5NO2- 1 159.0326 -0.8
160.0162 C9H4O3- 1 160.0166 -2.27
160.0405 C9H6NO2- 1 160.0404 0.74
161.0242 C9H5O3- 1 161.0244 -1.04
161.0721 C9H9N2O- 1 161.072 0.58
164.0155 C8H3FNO2- 1 164.0153 1.34
171.0267 C8H5F2O2- 2 171.0263 2.11
172.0406 C10H6NO2- 1 172.0404 0.98
174.0196 C9H4NO3- 1 174.0197 -0.5
175.0275 C9H5NO3- 1 175.0275 0.11
179.0826 C9H11N2O2- 1 179.0826 -0.12
185.0342 C5H5F4N2O- 1 185.0343 -0.54
186.0195 C2H5F5NO3- 2 186.0195 0.07
187.0275 C10H5NO3- 1 187.0275 -0.01
188.0352 C10H6NO3- 1 188.0353 -0.73
190.0249 C8H5F3O2- 2 190.0247 1.09
192.0103 C9H3FNO3- 1 192.0102 0.44
193.0104 C10H3F2O2- 2 193.0107 -1.55
194.0261 C9H5FNO3- 1 194.0259 1.16
197.0055 C9H3F2O3- 1 197.0056 -0.12
199.0512 C3H8F5N2O2- 2 199.0511 0.14
199.0889 C9H12FN2O2- 1 199.0888 0.25
200.0717 C12H10NO2- 1 200.0717 -0.26
203.0148 C11H4FO3- 2 203.015 -0.82
206.0263 C10H5FNO3- 1 206.0259 2.16
207.0336 C10H6FNO3- 2 207.0337 -0.68
210.037 C10H6F2NO2- 2 210.0372 -0.8
213.0306 C11H5N2O3- 2 213.0306 0.02
214.0491 C7H8F4NO2- 2 214.0497 -2.55
227.0464 C12H7N2O3- 2 227.0462 0.68
227.095 C14H13NO2- 2 227.0952 -0.96
228.0666 C13H10NO3- 2 228.0666 0.06
229.0745 C13H11NO3- 1 229.0744 0.25
230.0257 C4H6F6NO3- 4 230.0257 -0.07
230.0434 C10H7F3NO2- 3 230.0434 0.01
230.0821 C13H12NO3- 1 230.0823 -0.59
231.0899 C13H13NO3- 2 231.0901 -0.74
233.0697 C10H9F4N2- 1 233.0707 -4.35
235.0088 C11H3F2NO3- 1 235.0086 0.48
241.0983 C14H13N2O2- 3 241.0983 0.2
242.0819 C6H13F5NO3- 3 242.0821 -0.98
242.1066 C14H14N2O2- 3 242.1061 2.04
243.0273 C11H6F3O3- 2 243.0275 -0.75
243.0899 C14H13NO3- 2 243.0901 -0.75
246.101 C13H14N2O3- 1 246.101 0.24
249.0181 C10H5F4O3- 1 249.018 0.48
251.0828 C15H11N2O2- 3 251.0826 0.83
252.0905 C15H12N2O2- 3 252.0904 0.45
253.0983 C15H13N2O2- 3 253.0983 0
255.0151 C11H4F3NO3- 1 255.0149 0.8
257.0307 C11H6F3NO3- 1 257.0305 0.6
265.0985 C16H13N2O2- 3 265.0983 0.9
269.0936 C15H13N2O3- 2 269.0932 1.69
270.1011 C15H14N2O3- 2 270.101 0.44
275.0211 C11H5F4NO3- 2 275.0211 0.17
285.1049 C16H14FN2O2- 3 285.1045 1.33
289.0992 C7H15F6N2O3- 3 289.0992 -0.19
290.1073 C15H15FN2O3- 3 290.1072 0.24
293.0931 C17H13N2O3- 3 293.0932 -0.19
302.0905 C16H11F3N3- 2 302.0911 -1.94
305.1106 C16H15F2N2O2- 3 305.1107 -0.42
310.1136 C15H16F2N2O3- 2 310.1134 0.52
313.0996 C17H14FN2O3- 3 313.0994 0.53
333.1057 C17H15F2N2O3- 2 333.1056 0.23
353.1119 C17H16F3N2O3- 1 353.1119 0.17
373.1185 C17H17F4N2O3- 1 373.1181 1.21
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
58.0099 12140.7 2
95.0139 17099.5 2
108.0217 26503.8 4
123.0088 26618.7 4
125.0244 22959.8 3
135.0088 89230.4 14
136.0166 18751.2 3
139.0877 75306.1 12
146.0247 77176.2 12
151.0201 55039.3 9
151.0274 18520.7 3
152.0354 12812.3 2
159.0325 89999.4 14
160.0162 16366.9 2
160.0405 10211.3 1
161.0242 8588 1
161.0721 9790.7 1
164.0155 25070.1 4
171.0267 19683.1 3
172.0406 11141.6 1
174.0196 45112.8 7
175.0275 9819.7 1
179.0826 119401.9 19
185.0342 17493.3 2
186.0195 12899.9 2
187.0275 18985.9 3
188.0352 9641.9 1
190.0249 13242.8 2
192.0103 319013.5 53
193.0104 10589.8 1
194.0261 11773.4 1
197.0055 8098 1
199.0512 10398 1
199.0889 143766.9 23
200.0717 82680.1 13
203.0148 8642 1
206.0263 16259.1 2
207.0336 11456.5 1
210.037 9187.3 1
213.0306 13042.9 2
214.0491 9180.9 1
227.0464 24346.3 4
227.095 8515.4 1
228.0666 12154.5 2
229.0745 8823.4 1
230.0257 8147.3 1
230.0434 15063.4 2
230.0821 12400.5 2
231.0899 13429.1 2
233.0697 9015.6 1
235.0088 9960.4 1
241.0983 52862.6 8
242.0819 11594.4 1
242.1066 38220.7 6
243.0273 18559.3 3
243.0899 41853.9 6
246.101 10856.7 1
249.0181 55449.8 9
251.0828 11275.4 1
252.0905 43409.9 7
253.0983 30686.1 5
255.0151 8668.4 1
257.0307 35875.2 5
265.0985 19911.5 3
269.0936 169068.1 28
270.1011 6006178.5 999
275.0211 45918.3 7
285.1049 13071.9 2
289.0992 15247.1 2
290.1073 1815105.3 301
293.0931 25349.9 4
302.0905 21285.3 3
305.1106 15894.2 2
310.1136 169663.4 28
313.0996 117882.7 19
333.1057 265591.3 44
353.1119 285609.2 47
373.1185 28808.3 4
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