ACCESSION: MSBNK-Eawag-EQ365959
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3659

CH$NAME: Flubendazole
CH$NAME: Methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂FN₃O₃
CH$EXACT_MASS: 313.08627
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
CH$LINK: CAS 31430-15-6
CH$LINK: CHEBI 77095
CH$LINK: PUBCHEM CID:35802
CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 32932
CH$LINK: COMPTOX DTXSID8023058

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 280.0527
MS$FOCUSED_ION: PRECURSOR_M/Z 312.079
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-03y0-9600000000-e6777358dfecc9e23e65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0037 C3N- 1 50.0036 0.55
  64.0068 C3N2- 1 64.0067 2.08
  64.0194 C4H2N- 1 64.0193 1.36
  65.0146 C3HN2- 1 65.0145 1.36
  74.0038 C5N- 1 74.0036 2.26
  86.0037 C6N- 1 86.0036 1.02
  87.0115 C6HN- 1 87.0114 0.83
  88.0068 C5N2- 1 88.0067 0.95
  88.0193 C6H2N- 1 88.0193 0.65
  101.0146 C6HN2- 1 101.0145 0.78
  102.0225 C6H2N2- 1 102.0223 1.01
  113.0147 C7HN2- 1 113.0145 1.76
  114.0226 C7H2N2- 1 114.0223 2.31
  115.0303 C7H3N2- 1 115.0302 1.55
  129.0334 C7H3N3- 1 129.0332 1.04
  133.0283 C6H3N3O- 1 133.0282 0.98
  156.0206 C8H2N3O- 1 156.0203 1.76
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0037 53856.6 189
  64.0068 20174.6 71
  64.0194 283591.7 999
  65.0146 11279 39
  74.0038 77948.2 274
  86.0037 28683.2 101
  87.0115 29764 104
  88.0068 13313.5 46
  88.0193 111296.2 392
  101.0146 7135.4 25
  102.0225 10872.1 38
  113.0147 37102 130
  114.0226 6624.2 23
  115.0303 240923.8 848
  129.0334 73905.5 260
  133.0283 7357.3 25
  156.0206 92881.9 327
//