ACCESSION: MSBNK-Eawag-EQ366806
RECORD_TITLE: Mebendazole; 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 3668

CH$NAME: Mebendazole
CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃N₃O₃
CH$EXACT_MASS: 295.09569
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
CH$LINK: CAS 31431-39-7
CH$LINK: CHEBI 6704
CH$LINK: PUBCHEM CID:4030
CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3890
CH$LINK: COMPTOX DTXSID4040682

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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1024
MS$FOCUSED_ION: PRECURSOR_M/Z 296.103
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$SPLASH: splash10-0a4i-6900000000-c4f17560b0011ff9782c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 0.66
  53.0386 C4H5+ 1 53.0386 1.38
  55.0179 C3H3O+ 1 55.0178 1.25
  65.0023 C4HO+ 1 65.0022 1.52
  68.9972 C3HO2+ 1 68.9971 0.64
  77.0386 C6H5+ 1 77.0386 0.04
  79.0417 C5H5N+ 1 79.0417 1
  81.0336 C5H5O+ 1 81.0335 0.73
  94.0414 C6H6O+ 1 94.0413 1.1
  95.0492 C6H7O+ 1 95.0491 0.83
  103.0292 C6H3N2+ 1 103.0291 0.83
  103.0417 C7H5N+ 1 103.0417 0.19
  104.037 C6H4N2+ 1 104.0369 0.97
  105.0336 C7H5O+ 1 105.0335 1.23
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0416 C7H6O+ 1 106.0413 2.86
  108.0207 C6H4O2+ 1 108.0206 0.83
  109.065 C7H9O+ 1 109.0648 1.73
  115.0293 C7H3N2+ 1 115.0291 1.79
  115.0544 C9H7+ 1 115.0542 1.33
  121.0397 C6H5N2O+ 1 121.0396 0.83
  130.0402 C7H4N3+ 1 130.04 1.43
  131.0241 C7H3N2O+ 1 131.024 1.15
  131.0479 C7H5N3+ 1 131.0478 1.08
  132.0557 C7H6N3+ 1 132.0556 0.88
  139.0544 C11H7+ 1 139.0542 1.39
  140.0496 C10H6N+ 1 140.0495 0.67
  141.0701 C11H9+ 1 141.0699 1.51
  145.0398 C8H5N2O+ 1 145.0396 0.9
  146.0713 C8H8N3+ 1 146.0713 0.25
  147.0792 C8H9N3+ 1 147.0791 0.69
  148.0507 C7H6N3O+ 1 148.0505 1.3
  150.0663 C7H8N3O+ 1 150.0662 0.94
  154.0653 C11H8N+ 1 154.0651 1.07
  156.0808 C11H10N+ 1 156.0808 0.16
  158.0352 C8H4N3O+ 1 158.0349 1.85
  159.0429 C8H5N3O+ 1 159.0427 1.11
  160.0507 C8H6N3O+ 1 160.0505 1.07
  160.0618 C7H6N5+ 1 160.0618 0.3
  164.0495 C12H6N+ 1 164.0495 0.33
  166.0653 C12H8N+ 1 166.0651 1.17
  167.0731 C12H9N+ 1 167.073 0.95
  174.03 C8H4N3O2+ 1 174.0298 1.19
  176.0455 C8H6N3O2+ 1 176.0455 0.21
  177.0574 C13H7N+ 1 177.0573 0.62
  181.0762 C12H9N2+ 1 181.076 0.91
  182.0604 C12H8NO+ 1 182.06 1.81
  186.03 C9H4N3O2+ 1 186.0298 1.17
  186.0411 C8H4N5O+ 1 186.041 0.56
  191.0327 C8H5N3O3+ 1 191.0325 0.77
  191.0605 C13H7N2+ 1 191.0604 0.87
  192.0684 C13H8N2+ 1 192.0682 1.25
  195.0681 C13H9NO+ 1 195.0679 1.36
  207.0794 C13H9N3+ 1 207.0791 1.45
  208.0872 C13H10N3+ 1 208.0869 1.42
  209.071 C13H9N2O+ 1 209.0709 0.43
  218.0713 C14H8N3+ 1 218.0713 0.03
  219.0799 C14H9N3+ 2 219.0791 3.52
  235.0743 C14H9N3O+ 2 235.074 1.18
  236.0818 C14H10N3O+ 1 236.0818 0.01
  246.0669 C15H8N3O+ 1 246.0662 3.1
  264.0771 C15H10N3O2+ 1 264.0768 1.24
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  50.0151 4550340.5 22
  51.023 3202702.2 15
  53.0386 55640492 272
  55.0179 3568094.8 17
  65.0023 222049.5 1
  68.9972 524293.4 2
  77.0386 109102592 534
  79.0417 523226.3 2
  81.0336 6824463.5 33
  94.0414 2676790.8 13
  95.0492 167025536 817
  103.0292 1076436 5
  103.0417 714439.7 3
  104.037 5044445.5 24
  105.0336 204040448 999
  105.0448 117982256 577
  106.0416 696204.1 3
  108.0207 447038.3 2
  109.065 802787.4 3
  115.0293 528465.4 2
  115.0544 637562.4 3
  121.0397 538251.1 2
  130.0402 22946774 112
  131.0241 5133094.5 25
  131.0479 13593946 66
  132.0557 3939564.2 19
  139.0544 2531137.8 12
  140.0496 1469318.6 7
  141.0701 731211.1 3
  145.0398 438146.4 2
  146.0713 236048.9 1
  147.0792 485503.2 2
  148.0507 460502.5 2
  150.0663 3105804 15
  154.0653 975816.4 4
  156.0808 964139 4
  158.0352 1767240.9 8
  159.0429 26746562 130
  160.0507 6278337 30
  160.0618 476383.2 2
  164.0495 503102.8 2
  166.0653 12530976 61
  167.0731 3195697.2 15
  174.03 533227.1 2
  176.0455 1770249.1 8
  177.0574 220204.8 1
  181.0762 4634243.5 22
  182.0604 228676.9 1
  186.03 7674708.5 37
  186.0411 18464068 90
  191.0327 9510584 46
  191.0605 1995616.8 9
  192.0684 845511.2 4
  195.0681 495937.4 2
  207.0794 722363.4 3
  208.0872 3393553 16
  209.071 431386.8 2
  218.0713 405008.6 1
  219.0799 372397.3 1
  235.0743 558277.2 2
  236.0818 977787.7 4
  246.0669 1106656.8 5
  264.0771 10838345 53
//