ACCESSION: MSBNK-Eawag-EQ302004
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0uea-8069000000-149a79cf429446ec77c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.98
66.0465 C5H6+ 1 66.0464 1.64
68.0494 C4H6N+ 1 68.0495 -0.38
69.0573 C4H7N+ 1 69.0573 0.43
69.0698 C5H9+ 1 69.0699 -0.82
70.0651 C4H8N+ 1 70.0651 -0.22
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -1.07
81.0699 C6H9+ 1 81.0699 0.04
82.0651 C5H8N+ 1 82.0651 -0.07
83.01 C2H2F3+ 1 83.0103 -3.27
84.0808 C5H10N+ 1 84.0808 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
96.0808 C6H10N+ 1 96.0808 0.56
97.0886 C6H11N+ 1 97.0886 0.3
98.0964 C6H12N+ 1 98.0964 0.04
107.0125 C6H3O2+ 1 107.0128 -2.39
135.0073 C7H3O3+ 1 135.0077 -2.6
152.0345 C7H6NO3+ 1 152.0342 1.98
153.0181 C7H5O4+ 2 153.0182 -0.56
188.1071 C12H14NO+ 1 188.107 0.48
189.0522 C9H8F3O+ 1 189.0522 0.02
190.0241 C8H5F3O2+ 2 190.0236 2.5
203.0315 C9H6F3O2+ 1 203.0314 0.15
204.1021 C12H14NO2+ 2 204.1019 0.86
207.0432 C9H7F4O+ 3 207.0428 2.2
209.0221 C8H5F4O2+ 2 209.022 0.53
215.0311 C10H6F3O2+ 2 215.0314 -1.54
216.1022 C13H14NO2+ 2 216.1019 1.23
217.0343 C9H6F3NO2+ 2 217.0345 -0.76
218.0184 C9H5F3O3+ 2 218.0185 -0.69
219.0266 C9H6F3O3+ 1 219.0264 1.12
232.0969 C13H14NO3+ 1 232.0968 0.22
237.017 C9H5F4O3+ 1 237.0169 0.2
246.037 C10H7F3NO3+ 2 246.0373 -0.95
249.0371 C10H8F3O4+ 3 249.0369 0.88
253.0283 C10H6F5O2+ 4 253.0282 0.29
254.0363 C10H7F5O2+ 3 254.0361 0.78
274.0684 C12H11F3NO3+ 2 274.0686 -0.67
279.0277 C14H6F3O3+ 2 279.0264 4.78
281.0231 C11H6F5O3+ 2 281.0232 -0.22
287.0502 C11H9F6O2+ 3 287.0501 0.33
298.1053 C15H15F3NO2+ 2 298.1049 1.21
301.0295 C14H6F5O2+ 2 301.0282 4.1
314.1001 C15H15F3NO3+ 1 314.0999 0.62
315.1078 C15H16F3NO3+ 1 315.1077 0.32
318.056 C11H10F6NO3+ 2 318.0559 0.16
398.1186 C17H18F6NO3+ 1 398.1185 0.2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
65.0386 353713.2 1
66.0465 369649.6 1
68.0494 410129.2 1
69.0573 395101.6 1
69.0698 3672837.5 11
70.0651 4841080.8 15
79.0542 37112333.1 116
80.0494 493729 1
81.0699 113959026.8 356
82.0651 33066574 103
83.01 385597 1
84.0808 24049037.6 75
95.0491 1535436.7 4
96.0808 2874209.8 8
97.0886 9141044.8 28
98.0964 144203246.9 451
107.0125 2198757 6
135.0073 624093.3 1
152.0345 597903.4 1
153.0181 5600220.5 17
188.1071 2128593.3 6
189.0522 3818892.4 11
190.0241 2346115.1 7
203.0315 1224677.4 3
204.1021 1419286.6 4
207.0432 2356201.1 7
209.0221 24481387.1 76
215.0311 1181297.7 3
216.1022 3392716.6 10
217.0343 483884.3 1
218.0184 1918659.2 6
219.0266 4174931.9 13
225.0335 6656971.63 20
232.0969 91173115.5 285
236.0291 36289605.74 113
237.017 31240824.2 97
246.037 3078788.6 9
249.0371 1405778.9 4
253.0283 20536278.6 64
254.0363 2411797.6 7
274.0684 613126.9 1
279.0277 1355517.9 4
281.0231 13261604.5 41
287.0502 5364888.7 16
298.1053 12242692.6 38
301.0295 319121390.6 999
314.1001 4023072.2 12
315.1078 13318238.6 41
318.056 1278165.2 4
398.1186 61653136.4 193
//
