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MassBank Record: MSBNK-Eawag-EQ366855

Mebendazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ366855
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 262.0621
MS$FOCUSED_ION: PRECURSOR_M/Z 294.0884
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$SPLASH: splash10-03di-0980000000-6e83d7d5064bd9880802
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 1.21
  65.9986 C3NO- 1 65.9985 1.56
  68.0018 C2N2O- 1 68.0016 2.04
  89.0147 C5HN2- 1 89.0145 1.89
  90.0225 C5H2N2- 1 90.0223 1.48
  92.0255 C4H2N3- 1 92.0254 0.43
  93.0095 C4HN2O- 1 93.0094 0.58
  95.0252 C4H3N2O- 1 95.0251 1.3
  102.0225 C6H2N2- 1 102.0223 1.8
  105.0333 C5H3N3- 1 105.0332 0.8
  106.0174 C5H2N2O- 1 106.0173 1.21
  114.0224 C7H2N2- 1 114.0223 0.64
  115.0305 C7H3N2- 1 115.0302 2.42
  116.0256 C6H2N3- 1 116.0254 1.72
  118.0174 C6H2N2O- 1 118.0173 1.09
  120.0093 C6H2NO2- 1 120.0091 1.57
  129.0334 C7H3N3- 1 129.0332 1.58
  130.0175 C7H2N2O- 1 130.0173 1.76
  132.0205 C6H2N3O- 1 132.0203 1.1
  133.0283 C6H3N3O- 1 133.0282 1.35
  134.0124 C6H2N2O2- 1 134.0122 1.9
  136.0157 C5H2N3O2- 1 136.0152 3.38
  145.0284 C7H3N3O- 1 145.0282 1.86
  147.0202 C7H3N2O2- 1 147.02 1.42
  149.0232 C6H3N3O2- 1 149.0231 1.11
  156.0207 C8H2N3O- 1 156.0203 2.34
  157.0284 C8H3N3O- 1 157.0282 1.53
  158.0363 C8H4N3O- 1 158.036 1.8
  160.0155 C7H2N3O2- 1 160.0152 1.38
  161.0235 C7H3N3O2- 1 161.0231 2.64
  173.0233 C8H3N3O2- 1 173.0231 1.07
  185.0235 C9H3N3O2- 2 185.0231 2.46
  188.0103 C8H2N3O3- 1 188.0102 0.93
  191.062 C13H7N2- 1 191.0615 2.82
  192.0459 C13H6NO- 1 192.0455 1.89
  194.0613 C13H8NO- 1 194.0611 1.04
  205.0651 C13H7N3- 2 205.0645 2.8
  206.0488 C13H6N2O- 1 206.0486 0.96
  216.0574 C14H6N3- 2 216.0567 3.19
  217.0412 C14H5N2O- 1 217.0407 2.09
  218.0727 C14H8N3- 2 218.0724 1.69
  219.0567 C14H7N2O- 1 219.0564 1.52
  232.0522 C14H6N3O- 2 232.0516 2.39
  233.0599 C14H7N3O- 2 233.0595 1.89
  234.0439 C14H6N2O2- 1 234.0435 1.98
  234.068 C16H10O2- 2 234.0686 -2.85
  235.0516 C14H7N2O2- 1 235.0513 1.23
  244.0518 C15H6N3O- 1 244.0516 0.63
  245.0605 C15H7N3O- 1 245.0595 4.12
  260.0467 C15H6N3O2- 1 260.0466 0.77
  261.0544 C15H7N3O2- 1 261.0544 0.02
  262.0627 C15H8N3O2- 1 262.0622 1.83
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.0146 121766.6 12
  65.9986 121651.4 12
  68.0018 26663.4 2
  89.0147 37991.3 3
  90.0225 81397 8
  92.0255 75870.8 7
  93.0095 31216 3
  95.0252 162100.8 16
  102.0225 40694.9 4
  105.0333 61016.9 6
  106.0174 633221.8 65
  114.0224 29656.1 3
  115.0305 37060.3 3
  116.0256 10548.2 1
  118.0174 28140.1 2
  120.0093 58315.2 6
  129.0334 1239944.1 128
  130.0175 13284.9 1
  132.0205 82533.8 8
  133.0283 1838368.1 190
  134.0124 54237.1 5
  136.0157 37243.4 3
  145.0284 73557.5 7
  147.0202 113688.6 11
  149.0232 305993.5 31
  156.0207 185796.8 19
  157.0284 5058405 525
  158.0363 64276.9 6
  160.0155 1052496.9 109
  161.0235 22691.3 2
  173.0233 380975.2 39
  185.0235 11484 1
  188.0103 24624.6 2
  191.062 39811.7 4
  192.0459 45419.1 4
  194.0613 11871.9 1
  205.0651 26652.1 2
  206.0488 29000.6 3
  216.0574 23003 2
  217.0412 21249.6 2
  218.0727 11905.4 1
  219.0567 275167.9 28
  232.0522 19913 2
  233.0599 121991.6 12
  234.0439 28899.4 3
  234.068 38198.6 3
  235.0516 123340.1 12
  244.0518 52565.6 5
  245.0605 10301 1
  260.0467 262476.4 27
  261.0544 42972.4 4
  262.0627 9621300 999
//

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