ACCESSION: MSBNK-Eawag-EQ365958
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-016r-3900000000-d13998d1eb0c65b5a1b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.15
  64.0194 C4H2N- 1 64.0193 1.52
  65.0146 C3HN2- 1 65.0145 1.21
  65.9986 C3NO- 1 65.9985 1.56
  74.0039 C5N- 1 74.0036 3.21
  86.0037 C6N- 1 86.0036 1.13
  87.0116 C6HN- 1 87.0114 1.52
  88.0069 C5N2- 1 88.0067 2.43
  88.0193 C6H2N- 1 88.0193 0.77
  89.0146 C5HN2- 1 89.0145 1.22
  101.0146 C6HN2- 1 101.0145 0.38
  102.0225 C6H2N2- 1 102.0223 1.21
  103.0177 C5HN3- 1 103.0176 0.72
  106.0174 C5H2N2O- 1 106.0173 1.78
  113.0148 C7HN2- 1 113.0145 2.37
  114.0225 C7H2N2- 1 114.0223 1.7
  115.0304 C7H3N2- 1 115.0302 1.72
  129.0335 C7H3N3- 1 129.0332 1.74
  130.0168 C7H2N2O- 1 130.0173 -3.39
  133.0283 C6H3N3O- 1 133.0282 1.43
  156.0207 C8H2N3O- 1 156.0203 2.27
  157.0285 C8H3N3O- 1 157.0282 1.91
  160.0155 C7H2N3O2- 1 160.0152 1.75
  173.0237 C8H3N3O2- 3 173.0231 3.61
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0036 63665.9 66
  64.0194 320787.3 333
  65.0146 12764.9 13
  65.9986 22326.5 23
  74.0039 66878.3 69
  86.0037 32875.4 34
  87.0116 63135.2 65
  88.0069 38257.4 39
  88.0193 168792.7 175
  89.0146 9952.3 10
  101.0146 34464.6 35
  102.0225 76091.5 79
  103.0177 25124.4 26
  106.0174 21711.9 22
  113.0148 94599.5 98
  114.0225 10531.6 10
  115.0304 960468.2 999
  129.0335 553062.2 575
  130.0168 6455 6
  133.0283 54413.7 56
  156.0207 227501.6 236
  157.0285 125052.1 130
  160.0155 28086.3 29
  173.0237 10354.4 10
//