ACCESSION: MSBNK-Eawag-EQ302006
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0pdi-8970000000-9258d139b203d6c98df0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.13
66.0465 C5H6+ 1 66.0464 1.04
68.0495 C4H6N+ 1 68.0495 0.95
69.0574 C4H7N+ 1 69.0573 1.73
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 0.06
77.0386 C6H5+ 1 77.0386 -0.09
79.0178 C5H3O+ 1 79.0178 -0.14
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.3
81.0699 C6H9+ 1 81.0699 0.29
82.0652 C5H8N+ 1 82.0651 0.3
83.0101 C2H2F3+ 1 83.0103 -2.06
83.0292 C5H4F+ 1 83.0292 0.3
84.0808 C5H10N+ 1 84.0808 0.05
91.0542 C7H7+ 1 91.0542 -0.4
92.0256 C6H4O+ 1 92.0257 -0.28
95.0493 C6H7O+ 1 95.0491 1.46
96.0809 C6H10N+ 1 96.0808 0.98
97.0887 C6H11N+ 1 97.0886 0.51
98.0965 C6H12N+ 1 98.0964 0.45
99.0241 C5H4FO+ 1 99.0241 0.71
105.0333 C7H5O+ 1 105.0335 -1.73
105.0448 C6H5N2+ 1 105.0447 0.81
107.0128 C6H3O2+ 1 107.0128 0.41
109.0284 C6H5O2+ 1 109.0284 -0.42
110.0163 C6H3FO+ 1 110.0162 0.51
111.0241 C6H4FO+ 1 111.0241 0.01
114.0276 C6H4F2+ 1 114.0276 0.02
127.019 C6H4FO2+ 1 127.019 0.13
127.0354 C7H5F2+ 1 127.0354 -0.18
129.0146 C6H3F2O+ 1 129.0146 -0.68
135.0076 C7H3O3+ 1 135.0077 -0.37
142.0225 C7H4F2O+ 1 142.0225 0.26
152.0341 C7H6NO3+ 1 152.0342 -0.65
153.0183 C7H5O4+ 2 153.0182 0.29
170.0173 C8H4F2O2+ 1 170.0174 -0.75
171.0248 C8H5F2O2+ 2 171.0252 -2.7
175.0365 C8H6F3O+ 1 175.0365 -0.43
181.0272 C7H5F4O+ 1 181.0271 0.42
187.0366 C9H6F3O+ 1 187.0365 0.34
188.1065 C12H14NO+ 2 188.107 -2.61
189.0158 C8H4F3O2+ 1 189.0158 -0.16
189.0519 C9H8F3O+ 2 189.0522 -1.57
190.0237 C8H5F3O2+ 1 190.0236 0.39
198.0123 C9H4F2O3+ 1 198.0123 0.04
203.0316 C9H6F3O2+ 2 203.0314 0.88
204.1021 C12H14NO2+ 2 204.1019 1.05
207.0431 C9H7F4O+ 3 207.0428 1.48
209.0221 C8H5F4O2+ 2 209.022 0.48
215.0312 C10H6F3O2+ 2 215.0314 -1.26
217.0117 C9H4F3O3+ 1 217.0107 4.63
218.0184 C9H5F3O3+ 2 218.0185 -0.69
219.0264 C9H6F3O3+ 1 219.0264 0.39
221.0218 C9H5F4O2+ 2 221.022 -0.81
225.0334 C9H6F5O+ 3 225.0333 0.3
232.0969 C13H14NO3+ 1 232.0968 0.39
236.0292 C9H7F3O4+ 2 236.0291 0.4
237.0172 C9H5F4O3+ 1 237.0169 1.13
253.0285 C10H6F5O2+ 3 253.0282 0.84
254.0357 C10H7F5O2+ 2 254.0361 -1.62
281.0229 C11H6F5O3+ 2 281.0232 -1
298.1049 C15H15F3NO2+ 2 298.1049 -0.03
301.0296 C14H6F5O2+ 2 301.0282 4.46
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
65.0387 1761153.3 18
66.0465 2357937.7 25
68.0495 675581.4 7
69.0574 350421.8 3
69.0699 3687358.4 39
70.0651 5549306.1 59
77.0386 379315.5 4
79.0178 22378757.8 238
79.0542 42416054.6 451
80.0495 1194898.7 12
81.0699 41264929.9 439
82.0652 17799483.4 189
83.0101 301557.1 3
83.0292 5606240.1 59
84.0808 18317110.8 195
91.0542 1254253.7 13
92.0256 7190202.5 76
95.0493 3219553.4 34
96.0809 3252414.6 34
97.0887 4756325.4 50
98.0965 28226553.3 300
99.0241 6078013 64
101.0197 2273540.215 24
105.0333 383796.3 4
105.0448 706310.5 7
107.0128 63899227.2 680
109.0284 1390743.2 14
110.0163 587915.5 6
111.0241 2861092.7 30
114.0276 4669154.5 49
127.019 18963179.4 202
127.0354 3950807.9 42
129.0146 2494396.6 26
135.0076 7231819.7 77
142.0225 3770031.2 40
152.0341 359375.6 3
153.0183 93764657.9 999
170.0173 654844.6 6
171.0248 3196863.8 34
175.0365 1633784.1 17
181.0272 9556427.1 101
187.0366 1947185.5 20
188.1065 458586.3 4
189.0158 715327.1 7
189.0519 1448332.4 15
190.0237 14598335 155
198.0123 352685.2 3
203.0316 3303583.9 35
204.1021 1117673.8 11
207.0431 1622644.8 17
209.0221 79642948.7 848
215.0312 547830.4 5
217.0117 429101 4
218.0184 842039.2 8
219.0264 7782866.5 82
221.0218 1247665.5 13
225.0334 23971594.8 255
232.0969 16730076 178
236.0292 38818640.9 413
237.0172 10654733.2 113
253.0285 8965095.5 95
254.0357 1307082.9 13
281.0229 2764391.2 29
298.1049 1161545.7 12
301.0296 9529606.7 101
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