ACCESSION: MSBNK-Eawag-EQ314306
RECORD_TITLE: Rufinamide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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$SPLASH: splash10-004i-0900000000-2e6c721563aec618517e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 -0.78
63.0229 C5H3+ 2 63.0229 -0.1
68.0131 C3H2NO+ 1 68.0131 0.73
75.0041 C3HF2+ 1 75.0041 -0.17
75.0229 C6H3+ 2 75.0229 0.05
77.0198 C3H3F2+ 1 77.0197 0.48
77.0386 C6H5+ 2 77.0386 0.17
81.0135 C5H2F+ 2 81.0135 -0.18
83.0292 C5H4F+ 2 83.0292 0.67
95.0492 C6H7O+ 2 95.0491 0.72
101.0198 C5H3F2+ 1 101.0197 0.56
105.0447 C6H5N2+ 1 105.0447 -0.23
107.0292 C7H4F+ 2 107.0292 0.42
109.0449 C7H6F+ 2 109.0448 0.6
119.0293 C8H4F+ 2 119.0292 0.8
121.045 C8H6F+ 2 121.0448 1.28
126.034 C9H4N+ 2 126.0338 1.46
127.0355 C7H5F2+ 1 127.0354 0.61
129.0447 C8H5N2+ 1 129.0447 -0.04
135.0479 C8H6FN+ 2 135.0479 0.3
139.0357 C8H5F2+ 1 139.0354 1.99
140.0307 C7H4F2N+ 1 140.0306 0.56
142.0464 C7H6F2N+ 1 142.0463 0.83
147.0354 C8H4FN2+ 1 147.0353 0.8
148.0558 C9H7FN+ 2 148.0557 0.65
154.0402 C9H4N3+ 1 154.04 1.34
166.0464 C9H6F2N+ 1 166.0463 1.01
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0135 2460395 4
63.0229 1784247.8 3
68.0131 607593.8 1
75.0041 1214102.2 2
75.0229 760499 1
77.0198 5816242.6 10
77.0386 3026211.4 5
81.0135 2038691.8 3
83.0292 1687219.3 2
95.0492 7172595.9 12
101.0198 34165567.7 59
105.0447 2901971.4 5
107.0292 29745224 51
109.0449 4662184 8
119.0293 847194.7 1
121.045 695568 1
126.034 592876.9 1
127.0355 571952892.7 999
129.0447 929350.4 1
135.0479 862119.8 1
139.0357 1667546.1 2
140.0307 987004.4 1
142.0464 2647243.1 4
147.0354 3000638.2 5
148.0558 3234653.3 5
154.0402 1201829 2
166.0464 7573059.2 13
//
