ACCESSION: MSBNK-Eawag-EQ314301
RECORD_TITLE: Rufinamide; LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-004i-0910000000-a314da5a33a86592abf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0131 C3H2NO+ 1 68.0131 0.73
101.0197 C5H3F2+ 1 101.0197 -0.43
127.0354 C7H5F2+ 1 127.0354 0.53
136.0556 C8H7FN+ 2 136.0557 -0.47
141.0511 C8H7F2+ 1 141.051 0.76
142.0464 C7H6F2N+ 1 142.0463 1.04
144.062 C7H8F2N+ 1 144.0619 0.82
148.0558 C9H7FN+ 2 148.0557 0.58
156.062 C8H8F2N+ 1 156.0619 0.76
163.0667 C9H8FN2+ 1 163.0666 0.78
166.0464 C9H6F2N+ 1 166.0463 0.89
167.0542 C9H7F2N+ 1 167.0541 0.68
168.062 C9H8F2N+ 1 168.0619 0.52
183.073 C9H9F2N2+ 1 183.0728 0.76
191.0616 C10H8FN2O+ 1 191.0615 0.48
194.0412 C10H6F2NO+ 1 194.0412 0.27
211.0679 C10H9F2N2O+ 1 211.0677 0.68
222.0475 C10H6F2N3O+ 1 222.0473 0.74
239.0741 C10H9F2N4O+ 1 239.0739 0.86
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
68.0131 1133220.9 2
101.0197 603055.8 1
127.0354 475031794.4 999
136.0556 2027450.3 4
141.0511 5979885 12
142.0464 4872373.3 10
144.062 20576428.7 43
148.0558 5921848.2 12
156.062 4660399.8 9
163.0667 3902346 8
166.0464 14480174.6 30
167.0542 23221741.2 48
168.062 28179321.1 59
183.073 10240315.1 21
191.0616 3834487.2 8
194.0412 2923534.5 6
211.0679 18071393.2 38
222.0475 21494580.1 45
239.0741 94117446.2 197
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