ACCESSION: MSBNK-Eawag-EQ365906
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-1900000000-cafd43085d16dddb01af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.73
  55.0179 C3H3O+ 1 55.0178 1.07
  65.0386 C5H5+ 2 65.0386 -0.1
  69.0135 C4H2F+ 1 69.0135 -0.36
  71.0292 C4H4F+ 1 71.0292 0.36
  73.0084 C3H2FO+ 1 73.0084 0.15
  74.0151 C6H2+ 2 74.0151 -0.02
  75.0229 C6H3+ 2 75.0229 -0.09
  77.026 C5H3N+ 1 77.026 -0.53
  78.0338 C5H4N+ 1 78.0338 0.06
  79.0178 C5H3O+ 2 79.0178 -0.01
  79.0417 C5H5N+ 1 79.0417 0.5
  93.0336 C6H5O+ 2 93.0335 0.74
  95.0292 C6H4F+ 1 95.0292 0.27
  99.0241 C5H4FO+ 1 99.0241 0.61
  103.029 C6H3N2+ 1 103.0291 -0.43
  103.0418 C7H5N+ 1 103.0417 1.16
  104.037 C6H4N2+ 1 104.0369 0.68
  105.0448 C6H5N2+ 1 105.0447 0.91
  111.0442 C6H7O2+ 2 111.0441 1.12
  112.032 C6H5FO+ 1 112.0319 0.85
  113.0398 C6H6FO+ 1 113.0397 0.45
  115.029 C7H3N2+ 1 115.0291 -0.82
  116.037 C7H4N2+ 1 116.0369 0.78
  121.0398 C6H5N2O+ 1 121.0396 1.58
  123.0242 C7H4FO+ 1 123.0241 1.31
  123.0352 C6H4FN2+ 1 123.0353 -0.51
  124.0324 C7H5FO+ 1 124.0319 4.32
  130.0401 C7H4N3+ 1 130.04 0.74
  131.024 C7H3N2O+ 1 131.024 0.08
  131.0479 C7H5N3+ 1 131.0478 0.77
  132.0558 C7H6N3+ 1 132.0556 1.11
  133.0448 C9H6F+ 1 133.0448 -0.34
  145.0396 C8H5N2O+ 1 145.0396 -0.34
  147.079 C8H9N3+ 1 147.0791 -0.67
  150.0663 C7H8N3O+ 1 150.0662 0.88
  157.045 C11H6F+ 1 157.0448 1.5
  158.035 C8H4N3O+ 1 158.0349 0.71
  158.0402 C10H5FN+ 1 158.0401 1.18
  159.0428 C8H5N3O+ 1 159.0427 0.73
  160.0506 C8H6N3O+ 1 160.0505 0.57
  160.0617 C7H6N5+ 1 160.0618 -0.38
  166.0651 C12H8N+ 1 166.0651 -0.28
  172.0556 C11H7FN+ 1 172.0557 -0.72
  174.03 C8H4N3O2+ 1 174.0298 0.85
  174.0716 C11H9FN+ 1 174.0714 1.13
  176.0455 C8H6N3O2+ 1 176.0455 0.15
  182.04 C12H5FN+ 1 182.0401 -0.3
  184.0558 C12H7FN+ 1 184.0557 0.79
  185.0636 C12H8FN+ 1 185.0635 0.65
  186.03 C9H4N3O2+ 1 186.0298 0.9
  186.0411 C8H4N5O+ 1 186.041 0.4
  191.0326 C8H5N3O3+ 1 191.0325 0.51
  195.0482 C13H6FN+ 1 195.0479 1.7
  199.0668 C12H8FN2+ 1 199.0666 0.94
  200.0506 C12H7FNO+ 1 200.0506 -0.29
  206.0713 C13H8N3+ 1 206.0713 -0.02
  209.0511 C13H6FN2+ 1 209.051 0.51
  210.0589 C13H7FN2+ 1 210.0588 0.68
  225.0696 C13H8FN3+ 1 225.0697 -0.43
  226.0777 C13H9FN3+ 1 226.0775 0.74
  254.0723 C14H9FN3O+ 1 254.0724 -0.58
  264.0573 C15H7FN3O+ 1 264.0568 1.91
  282.0675 C15H9FN3O2+ 1 282.0673 0.74
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  50.0151 3614445 13
  51.023 2857683.8 10
  53.0022 2036711.5 7
  55.0179 505011.1 1
  65.0386 540109.4 2
  69.0135 376730.9 1
  71.0292 16766183 64
  73.0084 785081.8 3
  74.0151 3165801 12
  75.0229 25398664 97
  77.026 1421924.6 5
  78.0338 379408.2 1
  79.0178 5396588.5 20
  79.0417 899828.3 3
  93.0336 3759377.2 14
  95.0292 19152534 73
  99.0241 4080938.2 15
  103.029 580915.5 2
  103.0418 936291.6 3
  104.037 5901806.5 22
  105.0448 4455242.5 17
  111.0442 1133961.4 4
  112.032 735016 2
  113.0398 86721456 331
  115.029 297888.1 1
  116.037 503675.5 1
  121.0398 360709.6 1
  123.0242 239320672 915
  123.0352 261230768 999
  124.0324 1896458.8 7
  130.0401 12358695 47
  131.024 2662826 10
  131.0479 13396009 51
  132.0558 2803411.2 10
  133.0448 423839.2 1
  145.0396 369640.4 1
  147.079 365795.9 1
  150.0663 2599915.8 9
  157.045 1788097.4 6
  158.035 1098546.4 4
  158.0402 910105.5 3
  159.0428 23518022 89
  160.0506 4708238 18
  160.0617 439549 1
  166.0651 1110883.9 4
  172.0556 858023.4 3
  174.03 829912.6 3
  174.0716 1298390.1 4
  176.0455 964905.9 3
  182.04 408711.1 1
  184.0558 12707165 48
  185.0636 2255277 8
  186.03 2631014 10
  186.0411 8506253 32
  191.0326 8720138 33
  195.0482 392127.8 1
  199.0668 4520843.5 17
  200.0506 500721.1 1
  206.0713 327831.9 1
  209.0511 1298631.8 4
  210.0589 533452 2
  225.0696 438983.7 1
  226.0777 2363949.8 9
  254.0723 845971.3 3
  264.0573 720685.7 2
  282.0675 5103977 19
//