ACCESSION: MSBNK-Eawag-EQ302005
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 415.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1451
MS$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$SPLASH: splash10-0uei-6292000000-103ccdef98c4b6c9e408
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 0.58
69.0573 C4H7N+ 1 69.0573 -0.01
69.0699 C5H9+ 1 69.0699 -0.24
70.0651 C4H8N+ 1 70.0651 0.06
77.0386 C6H5+ 1 77.0386 0.17
79.0178 C5H3O+ 1 79.0178 -0.14
79.0543 C6H7+ 1 79.0542 0.42
80.0494 C5H6N+ 1 80.0495 -0.44
81.0699 C6H9+ 1 81.0699 0.29
82.0652 C5H8N+ 1 82.0651 0.3
83.0101 C2H2F3+ 1 83.0103 -1.94
83.0291 C5H4F+ 1 83.0292 -0.3
84.0808 C5H10N+ 1 84.0808 0.17
91.0542 C7H7+ 1 91.0542 -0.62
92.0256 C6H4O+ 1 92.0257 -0.28
95.0492 C6H7O+ 1 95.0491 0.93
96.0807 C6H10N+ 1 96.0808 -0.48
97.0887 C6H11N+ 1 97.0886 0.51
98.0965 C6H12N+ 1 98.0964 0.35
99.024 C5H4FO+ 1 99.0241 -0.5
105.0337 C7H5O+ 1 105.0335 1.61
105.0447 C6H5N2+ 1 105.0447 -0.04
107.0128 C6H3O2+ 1 107.0128 0.51
109.0284 C6H5O2+ 1 109.0284 0.13
110.0163 C6H3FO+ 1 110.0162 0.6
111.0243 C6H4FO+ 1 111.0241 1.72
114.0277 C6H4F2+ 1 114.0276 0.89
127.019 C6H4FO2+ 1 127.019 -0.11
127.0357 C7H5F2+ 1 127.0354 2.1
129.0146 C6H3F2O+ 1 129.0146 -0.29
135.0076 C7H3O3+ 1 135.0077 -0.22
142.0229 C7H4F2O+ 2 142.0225 3.22
152.0342 C7H6NO3+ 1 152.0342 0.07
153.0183 C7H5O4+ 2 153.0182 0.29
170.0175 C8H4F2O2+ 1 170.0174 0.43
171.0252 C8H5F2O2+ 1 171.0252 0.05
175.0368 C8H6F3O+ 2 175.0365 1.79
181.0272 C7H5F4O+ 1 181.0271 0.42
187.0365 C9H6F3O+ 1 187.0365 0.02
188.1071 C12H14NO+ 1 188.107 0.69
189.0159 C8H4F3O2+ 1 189.0158 0.58
189.0524 C9H8F3O+ 2 189.0522 1.24
190.0237 C8H5F3O2+ 1 190.0236 0.29
198.0127 C9H4F2O3+ 1 198.0123 2.01
203.0313 C9H6F3O2+ 2 203.0314 -0.69
204.1024 C12H14NO2+ 2 204.1019 2.52
207.0429 C9H7F4O+ 2 207.0428 0.9
207.0624 C9H10F3O2+ 2 207.0627 -1.45
209.0221 C8H5F4O2+ 2 209.022 0.58
215.0316 C10H6F3O2+ 2 215.0314 0.93
216.1019 C13H14NO2+ 1 216.1019 0.02
217.0104 C9H4F3O3+ 2 217.0107 -1.5
217.0343 C9H6F3NO2+ 2 217.0345 -0.85
218.0183 C9H5F3O3+ 2 218.0185 -0.87
219.0267 C9H6F3O3+ 1 219.0264 1.44
221.0223 C9H5F4O2+ 3 221.022 1.36
225.0334 C9H6F5O+ 3 225.0333 0.3
232.0969 C13H14NO3+ 1 232.0968 0.48
236.0292 C9H7F3O4+ 2 236.0291 0.36
237.017 C9H5F4O3+ 1 237.0169 0.41
246.0373 C10H7F3NO3+ 2 246.0373 0.35
249.037 C10H8F3O4+ 3 249.0369 0.44
253.0284 C10H6F5O2+ 4 253.0282 0.45
254.036 C10H7F5O2+ 3 254.0361 -0.09
279.0275 C14H6F3O3+ 1 279.0264 4.21
281.0234 C11H6F5O3+ 2 281.0232 0.92
298.1055 C15H15F3NO2+ 2 298.1049 1.91
301.0296 C14H6F5O2+ 2 301.0282 4.43
314.1002 C15H15F3NO3+ 1 314.0999 1
315.1085 C15H16F3NO3+ 1 315.1077 2.64
398.119 C17H18F6NO3+ 1 398.1185 1.16
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
65.0386 1982832 23
66.0464 653666.1 7
69.0573 557741.8 6
69.0699 3514806.4 41
70.0651 6166623.6 72
77.0386 327876.6 3
79.0178 3691237.2 43
79.0543 42684495.2 501
80.0494 460614 5
81.0699 72973436.5 856
82.0652 23469148.8 275
83.0101 351544.3 4
83.0291 1131158.3 13
84.0808 19682741.1 231
91.0542 421975.1 4
92.0256 2268875.4 26
95.0492 2294606.6 26
96.0807 2571227.5 30
97.0887 6970694.8 81
98.0965 65368716.1 767
99.024 384808.6 4
105.0337 290386.4 3
105.0447 473093.3 5
107.0128 13091131.9 153
109.0284 1183403.9 13
110.0163 301033.7 3
111.0243 2256023.2 26
114.0277 510326.2 5
127.019 6290203.4 73
127.0357 1390467.6 16
129.0146 675225.6 7
135.0076 4177873.9 49
142.0229 588809.3 6
152.0342 1329466.9 15
153.0183 46957677.9 551
170.0175 1393317.9 16
171.0252 1175170 13
175.0368 1744687.3 20
181.0272 3380795.9 39
187.0365 1543894 18
188.1071 639663.9 7
189.0159 352104.3 4
189.0524 4327624.4 50
190.0237 12077474.2 141
198.0127 302162.9 3
203.0313 2900820.6 34
204.1024 2603645.9 30
207.0429 2455986.9 28
207.0624 450976.2 5
209.0221 79710854.2 935
215.0316 1933192.8 22
216.1019 640563 7
217.0104 543420.4 6
217.0343 671922.1 7
218.0183 2416106.2 28
219.0267 8247590.2 96
221.0223 724770.1 8
225.0334 27147758.3 318
232.0969 55759292.2 654
236.0292 76235680.2 894
237.017 40217783.8 472
246.0373 2647620.8 31
249.037 2247189.4 26
253.0284 30709065.5 360
254.036 3103375.3 36
279.0275 1159227.7 13
281.0234 12928916 151
298.1055 4822182.1 56
301.0296 85109012 999
314.1002 1804101.4 21
315.1085 490877.7 5
398.119 692260.1 8
//
