ACCESSION: MSBNK-Eawag-EQ365904
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 314.093
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
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$SPLASH: splash10-0089-0980000000-5fcff415c412282cfe60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.43
  51.023 C4H3+ 1 51.0229 0.46
  71.0292 C4H4F+ 1 71.0292 0.07
  75.0229 C6H3+ 2 75.0229 -0.89
  79.0178 C5H3O+ 2 79.0178 -0.27
  93.0335 C6H5O+ 2 93.0335 -0.12
  95.0289 C6H4F+ 1 95.0292 -2.68
  99.0241 C5H4FO+ 1 99.0241 0.61
  113.0397 C6H6FO+ 1 113.0397 0.27
  123.0241 C7H4FO+ 1 123.0241 0.25
  123.0351 C6H4FN2+ 1 123.0353 -1.57
  158.0351 C8H4N3O+ 1 158.0349 1.59
  159.0426 C8H5N3O+ 1 159.0427 -0.59
  160.0507 C8H6N3O+ 1 160.0505 1.07
  184.0558 C12H7FN+ 1 184.0557 0.3
  185.0638 C12H8FN+ 1 185.0635 1.3
  186.03 C9H4N3O2+ 2 186.0298 1.17
  186.0412 C8H4N5O+ 1 186.041 0.67
  191.0327 C8H5N3O3+ 1 191.0325 0.62
  226.0777 C13H9FN3+ 1 226.0775 0.83
  254.0725 C14H9FN3O+ 2 254.0724 0.29
  257.072 C14H10FN2O2+ 1 257.0721 -0.24
  264.057 C15H7FN3O+ 1 264.0568 0.77
  282.0674 C15H9FN3O2+ 1 282.0673 0.31
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.015 722377.8 1
  51.023 677935.2 1
  71.0292 1931219.8 4
  75.0229 1262252.6 2
  79.0178 612544.5 1
  93.0335 604840.8 1
  95.0289 2917523 6
  99.0241 603292.2 1
  113.0397 9735905 21
  123.0241 395541440 887
  123.0351 37175624 83
  158.0351 465114.1 1
  159.0426 3068216.2 6
  160.0507 3403707.2 7
  184.0558 1349452.5 3
  185.0638 514580.8 1
  186.03 10398494 23
  186.0412 2892939 6
  191.0327 1051388.9 2
  226.0777 6239463.5 13
  254.0725 4519686 10
  257.072 488968.1 1
  264.057 1455981.4 3
  282.0674 445331168 999
//