ACCESSION: MSBNK-Eawag-EQ365907
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00fr-4900000000-a1c4ed5a045f5adaf9ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.0229 C4H3+ 1 51.0229 0.07
  52.0182 C3H2N+ 1 52.0182 0.66
  53.0022 C3HO+ 1 53.0022 0.92
  53.026 C3H3N+ 1 53.026 0.37
  55.0179 C3H3O+ 1 55.0178 0.71
  63.023 C5H3+ 2 63.0229 0.85
  64.0181 C4H2N+ 1 64.0182 -0.71
  64.0307 C5H4+ 2 64.0308 -0.02
  65.0386 C5H5+ 2 65.0386 0.21
  66.0464 C5H6+ 2 66.0464 -0.63
  67.0417 C4H5N+ 1 67.0417 0.89
  69.0135 C4H2F+ 1 69.0135 0.37
  71.0292 C4H4F+ 1 71.0292 0.36
  73.0085 C3H2FO+ 1 73.0084 0.97
  74.0151 C6H2+ 2 74.0151 0.12
  75.0229 C6H3+ 2 75.0229 -0.09
  76.0181 C5H2N+ 1 76.0182 -0.47
  77.026 C5H3N+ 1 77.026 -0.4
  78.0338 C5H4N+ 1 78.0338 -0.07
  79.0178 C5H3O+ 2 79.0178 -0.01
  79.0417 C5H5N+ 1 79.0417 0.12
  80.0369 C4H4N2+ 1 80.0369 -0.62
  89.026 C6H3N+ 1 89.026 0.44
  90.034 C6H4N+ 1 90.0338 1.49
  91.0417 C6H5N+ 1 91.0417 0.65
  93.0336 C6H5O+ 2 93.0335 0.85
  95.0292 C6H4F+ 1 95.0292 0.48
  96.0444 C5H6NO+ 1 96.0444 0.1
  97.0523 C5H7NO+ 1 97.0522 0.56
  98.0163 C5H3FO+ 1 98.0162 0.47
  99.0241 C5H4FO+ 1 99.0241 0.51
  102.034 C7H4N+ 1 102.0338 1.22
  103.0291 C6H3N2+ 1 103.0291 0.44
  103.0417 C7H5N+ 1 103.0417 -0.01
  104.0369 C6H4N2+ 1 104.0369 0.39
  105.0448 C6H5N2+ 1 105.0447 0.72
  109.045 C7H6F+ 1 109.0448 2.16
  111.0441 C6H7O2+ 2 111.0441 0.31
  112.032 C6H5FO+ 1 112.0319 1.03
  113.0398 C6H6FO+ 1 113.0397 0.36
  116.037 C7H4N2+ 1 116.0369 0.61
  117.0447 C7H5N2+ 1 117.0447 -0.21
  118.0525 C7H6N2+ 1 118.0525 -0.17
  120.0319 C6H4N2O+ 1 120.0318 1.05
  121.0399 C6H5N2O+ 1 121.0396 2.32
  122.0475 C6H6N2O+ 1 122.0475 -0.03
  123.0243 C7H4FO+ 1 123.0241 1.71
  123.0353 C6H4FN2+ 1 123.0353 0.22
  124.0325 C7H5FO+ 1 124.0319 4.56
  125.0387 C10H5+ 2 125.0386 0.91
  130.0401 C7H4N3+ 1 130.04 0.82
  131.0241 C7H3N2O+ 1 131.024 1.15
  131.0479 C7H5N3+ 1 131.0478 0.85
  132.0557 C7H6N3+ 1 132.0556 0.81
  133.0448 C9H6F+ 1 133.0448 0.19
  136.027 C6H4N2O2+ 1 136.0267 1.77
  139.0541 C11H7+ 2 139.0542 -0.7
  140.0496 C10H6N+ 1 140.0495 0.67
  145.045 C10H6F+ 1 145.0448 1.48
  145.0511 C7H5N4+ 1 145.0509 1.64
  146.0404 C9H5FN+ 1 146.0401 2.23
  146.0525 C10H7F+ 1 146.0526 -0.68
  150.0663 C7H8N3O+ 1 150.0662 0.88
  155.0605 C10H7N2+ 1 155.0604 0.81
  157.045 C11H6F+ 1 157.0448 0.92
  158.035 C8H4N3O+ 1 158.0349 0.52
  158.0402 C10H5FN+ 1 158.0401 0.93
  159.0428 C8H5N3O+ 1 159.0427 0.73
  160.0505 C8H6N3O+ 1 160.0505 -0.18
  160.0618 C7H6N5+ 1 160.0618 0.36
  163.0556 C10H8FO+ 1 163.0554 1.17
  164.0496 C12H6N+ 1 164.0495 1
  170.0527 C12H7F+ 1 170.0526 0.53
  170.0601 C11H8NO+ 1 170.06 0.29
  171.048 C11H6FN+ 1 171.0479 0.47
  172.0557 C11H7FN+ 1 172.0557 0.04
  173.0512 C10H6FN2+ 1 173.051 1.37
  174.0299 C8H4N3O2+ 1 174.0298 0.73
  174.0714 C11H9FN+ 1 174.0714 0.38
  179.0607 C12H7N2+ 2 179.0604 1.65
  182.0404 C12H5FN+ 1 182.0401 1.74
  184.0559 C12H7FN+ 1 184.0557 0.96
  185.0635 C12H8FN+ 1 185.0635 -0.21
  186.0409 C8H4N5O+ 1 186.041 -0.52
  191.0326 C8H5N3O3+ 1 191.0325 0.51
  195.0481 C13H6FN+ 1 195.0479 1.34
  197.0511 C12H6FN2+ 1 197.051 0.54
  199.0669 C12H8FN2+ 1 199.0666 1.44
  209.0511 C13H6FN2+ 1 209.051 0.8
  210.0591 C13H7FN2+ 1 210.0588 1.39
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  50.0151 3440776.2 15
  51.0229 1851975.5 8
  52.0182 328741 1
  53.0022 5008235.5 22
  53.026 315821.6 1
  55.0179 664115.8 2
  63.023 879255.8 3
  64.0181 673426.1 2
  64.0307 428278.9 1
  65.0386 1783671.5 7
  66.0464 384515.3 1
  67.0417 667256.8 2
  69.0135 1411914 6
  71.0292 15341642 67
  73.0085 1025076.9 4
  74.0151 18384466 81
  75.0229 132671912 587
  76.0181 4085542.2 18
  77.026 20049114 88
  78.0338 4134438 18
  79.0178 5415068.5 23
  79.0417 2656458.2 11
  80.0369 448469.1 1
  89.026 334328.2 1
  90.034 914432.1 4
  91.0417 893281.9 3
  93.0336 3638566 16
  95.0292 42750880 189
  96.0444 473778.8 2
  97.0523 345229.8 1
  98.0163 326246.8 1
  99.0241 2649317.5 11
  102.034 317212.6 1
  103.0291 4822914.5 21
  103.0417 1495988.4 6
  104.0369 30496734 135
  105.0448 22257066 98
  109.045 349320.9 1
  111.0441 857895.7 3
  112.032 822011.5 3
  113.0398 84787952 375
  116.037 1651307.9 7
  117.0447 313599.6 1
  118.0525 449968.8 1
  120.0319 426682.5 1
  121.0399 1728093.8 7
  122.0475 330369.5 1
  123.0243 28683250 127
  123.0353 225553424 999
  124.0325 1762670.9 7
  125.0387 528675.7 2
  130.0401 14901678 66
  131.0241 2453865 10
  131.0479 20317446 89
  132.0557 2360597.2 10
  133.0448 2849026.5 12
  136.027 1669412.2 7
  139.0541 675384.1 2
  140.0496 467261.4 2
  145.045 446537 1
  145.0511 322277.2 1
  146.0404 296862.3 1
  146.0525 617416.2 2
  150.0663 1581225.4 7
  155.0605 485902.3 2
  157.045 5285742 23
  158.035 276653.1 1
  158.0402 4982495 22
  159.0428 9081819 40
  160.0505 795654.2 3
  160.0618 308875.8 1
  163.0556 423760.7 1
  164.0496 1153797.2 5
  170.0527 353201.4 1
  170.0601 432735.8 1
  171.048 377437.9 1
  172.0557 1052115.9 4
  173.0512 1987417.2 8
  174.0299 612093.1 2
  174.0714 582928.1 2
  179.0607 397902.2 1
  182.0404 1201455.8 5
  184.0559 4670638 20
  185.0635 1152840 5
  186.0409 686681.4 3
  191.0326 3656102.5 16
  195.0481 553936.4 2
  197.0511 440028.8 1
  199.0669 1319667.4 5
  209.0511 588058.8 2
  210.0591 511214 2
//