ACCESSION: MSBNK-Eawag-EQ314305
RECORD_TITLE: Rufinamide; 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 3143
CH$NAME: Rufinamide
CH$NAME: 1-(2,6-difluorobenzyl)triazole-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H8F2N4O
CH$EXACT_MASS: 238.06662
CH$SMILES: O=C(c1nnn(c1)Cc2c(F)cccc2F)N
CH$IUPAC: InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
CH$LINK: CAS
106308-44-5
CH$LINK: KEGG
D05775
CH$LINK: PUBCHEM
CID:129228
CH$LINK: INCHIKEY
POGQSBRIGCQNEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
114471
CH$LINK: COMPTOX
DTXSID1046506
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.074
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0739
MS$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$SPLASH: splash10-004i-0900000000-f083b635f8c982b0967a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 0.09
63.0229 C5H3+ 2 63.0229 0.21
68.0131 C3H2NO+ 1 68.0131 0.59
77.0197 C3H3F2+ 1 77.0197 0.09
77.0386 C6H5+ 2 77.0386 0.43
81.0135 C5H2F+ 2 81.0135 -0.3
95.0493 C6H7O+ 2 95.0491 1.14
101.0198 C5H3F2+ 1 101.0197 0.37
105.0448 C6H5N2+ 1 105.0447 1.1
107.0292 C7H4F+ 2 107.0292 0.42
109.0449 C7H6F+ 2 109.0448 0.51
121.0451 C8H6F+ 2 121.0448 2.69
127.0355 C7H5F2+ 1 127.0354 0.61
129.0447 C8H5N2+ 1 129.0447 -0.42
135.0479 C8H6FN+ 2 135.0479 0.23
136.0557 C8H7FN+ 2 136.0557 -0.25
139.0355 C8H5F2+ 1 139.0354 0.99
140.0307 C7H4F2N+ 1 140.0306 0.27
141.0512 C8H7F2+ 1 141.051 0.97
142.0465 C7H6F2N+ 1 142.0463 1.39
146.0403 C9H5FN+ 2 146.0401 2.03
147.0353 C8H4FN2+ 1 147.0353 -0.15
148.0558 C9H7FN+ 2 148.0557 0.72
154.0402 C9H4N3+ 1 154.04 1.79
156.062 C8H8F2N+ 1 156.0619 0.63
164.0507 C9H7FNO+ 2 164.0506 0.68
166.0464 C9H6F2N+ 1 166.0463 0.53
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0135 840568.4 1
63.0229 763585.9 1
68.0131 711431.2 1
77.0197 1862957.5 2
77.0386 1289205.5 1
81.0135 941076.3 1
95.0493 2524941.6 3
101.0198 12403132.9 18
105.0448 846826.7 1
107.0292 9026060 13
109.0449 3679411.3 5
121.0451 1092074.3 1
127.0355 666854110.8 999
129.0447 671141.3 1
135.0479 1006953.4 1
136.0557 2959686.8 4
139.0355 3227337.8 4
140.0307 863588.3 1
141.0512 740756.8 1
142.0465 4410454 6
146.0403 1287686.5 1
147.0353 2972329.9 4
148.0558 5031545.2 7
154.0402 1497821.8 2
156.062 691590.6 1
164.0507 670573.1 1
166.0464 10650303 15
//
