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MassBank Record: MSBNK-Eawag-EQ366857

Mebendazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ366857
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-0ar0-0900000000-d45befbb5c042b2c6300
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.85
  63.0115 C4HN- 1 63.0114 1.62
  64.0068 C3N2- 1 64.0067 0.99
  64.0193 C4H2N- 1 64.0193 0.9
  65.0146 C3HN2- 1 65.0145 1.05
  65.9987 C3NO- 1 65.9985 2.16
  68.0018 C2N2O- 1 68.0016 2.04
  74.0038 C5N- 1 74.0036 2.4
  87.0115 C6HN- 1 87.0114 0.37
  88.0068 C5N2- 1 88.0067 1.29
  88.0194 C6H2N- 1 88.0193 0.99
  89.0146 C5HN2- 1 89.0145 1.11
  90.0225 C5H2N2- 1 90.0223 1.93
  91.0066 C5HNO- 1 91.0064 2.17
  92.0255 C4H2N3- 1 92.0254 1.41
  93.0095 C4HN2O- 1 93.0094 0.26
  95.0252 C4H3N2O- 1 95.0251 1.3
  101.0146 C6HN2- 1 101.0145 0.68
  102.0225 C6H2N2- 1 102.0223 1.21
  103.0062 C6HNO- 1 103.0064 -1.87
  103.0176 C5HN3- 1 103.0176 0.33
  105.0332 C5H3N3- 1 105.0332 -0.05
  106.0174 C5H2N2O- 1 106.0173 1.4
  108.0206 C4H2N3O- 1 108.0203 1.99
  113.0147 C7HN2- 1 113.0145 1.76
  114.0225 C7H2N2- 1 114.0223 1.26
  115.0304 C7H3N2- 1 115.0302 1.81
  117.009 C6HN2O- 1 117.0094 -4.07
  120.0092 C6H2NO2- 1 120.0091 0.73
  129.0335 C7H3N3- 1 129.0332 1.74
  130.0173 C7H2N2O- 1 130.0173 0.14
  132.0205 C6H2N3O- 1 132.0203 0.87
  133.0283 C6H3N3O- 1 133.0282 1.43
  134.0123 C6H2N2O2- 1 134.0122 0.7
  136.0155 C5H2N3O2- 1 136.0152 1.99
  144.0204 C7H2N3O- 1 144.0203 0.52
  145.0284 C7H3N3O- 1 145.0282 1.93
  147.0202 C7H3N2O2- 1 147.02 1.29
  149.0232 C6H3N3O2- 1 149.0231 0.91
  156.0206 C8H2N3O- 1 156.0203 1.95
  157.0284 C8H3N3O- 1 157.0282 1.4
  158.036 C8H4N3O- 1 158.036 0.28
  160.0155 C7H2N3O2- 1 160.0152 1.56
  173.0233 C8H3N3O2- 1 173.0231 1.07
  186.0311 C9H4N3O2- 1 186.0309 1.18
  188.0104 C8H2N3O3- 1 188.0102 1.52
  192.0461 C13H6NO- 1 192.0455 3.03
  206.0489 C13H6N2O- 1 206.0486 1.64
  232.052 C14H6N3O- 2 232.0516 1.61
  260.0473 C15H6N3O2- 1 260.0466 2.88
  262.0626 C15H8N3O2- 1 262.0622 1.37
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0036 24181.6 12
  63.0115 7343 3
  64.0068 8666 4
  64.0193 65284.7 33
  65.0146 60539.7 31
  65.9987 60619 31
  68.0018 8077.2 4
  74.0038 28956.6 14
  87.0115 109081.4 56
  88.0068 25237.4 13
  88.0194 52605.4 27
  89.0146 28573.4 14
  90.0225 53887.4 27
  91.0066 8575.9 4
  92.0255 20255.1 10
  93.0095 21390.1 11
  95.0252 68311.4 35
  101.0146 19913.6 10
  102.0225 165299.2 85
  103.0062 5588 2
  103.0176 33990.7 17
  105.0332 20227.7 10
  106.0174 209059.6 107
  108.0206 5177 2
  113.0147 73295 37
  114.0225 54410.5 28
  115.0304 1081769.2 558
  117.009 4087.8 2
  120.0092 5969.8 3
  129.0335 1935338.8 999
  130.0173 31702.9 16
  132.0205 32091.4 16
  133.0283 715556.1 369
  134.0123 8122.7 4
  136.0155 41448.7 21
  144.0204 5711.6 2
  145.0284 39115.9 20
  147.0202 26011.2 13
  149.0232 118587.7 61
  156.0206 235891.2 121
  157.0284 1529493.9 789
  158.036 21648.8 11
  160.0155 309949.8 159
  173.0233 146277.6 75
  186.0311 5043.6 2
  188.0104 8187.3 4
  192.0461 6294.7 3
  206.0489 6227.1 3
  232.052 9264.3 4
  260.0473 10535.6 5
  262.0626 7350.5 3
//

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