ACCESSION: MSBNK-Athens_Univ-AU116304
RECORD_TITLE: Flubendazole; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.8 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1163

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$EXACT_MASS: 313.0863
CH$SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccc(cc3)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$LINK: PUBCHEM CID:35802
CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 32932
CH$LINK: COMPTOX DTXSID8023058

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 289.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-001i-0092000000-2eb327cb15242360302c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0555 CH6N3+ 2 60.0556 -2.72
  123.024 C7H4FO+ 4 123.0241 -0.24
  282.0689 C15H9FN3O2+ 2 282.0673 5.7
  283.0722 C15H10FN3O2+ 2 283.0752 -10.37
  284.0743 C16H11FNO3+ 2 284.0717 8.88
  314.0961 C16H13FN3O3+ 1 314.0935 8.04
  315.0987 C14H13N5O4+ 2 315.0962 7.92
  316.1031 C15H13FN4O3+ 1 316.0966 20.53
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  60.0555 1700 8
  123.024 12416 61
  282.0689 201784 999
  283.0722 43796 216
  284.0743 3608 17
  314.0961 55368 274
  315.0987 9952 49
  316.1031 1096 5
//