ACCESSION: MSBNK-UFZ-WANA2241213166PH
RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 295.095691276
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
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: KEGG D00368
CH$LINK: PUBCHEM CID:4030
CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3890
CH$LINK: COMPTOX DTXSID4040682

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.741 min

MS$FOCUSED_ION: BASE_PEAK 296.1037
MS$FOCUSED_ION: PRECURSOR_M/Z 296.103
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53404820
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 3.11.2

PK$SPLASH: splash10-08fr-1980000000-22fdc1f82f4de1efda0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.91
  94.0416 C6H6O+ 1 94.0413 2.6
  95.0491 C6H7O+ 1 95.0491 0.07
  105.0335 C7H5O+ 1 105.0335 0
  105.0446 C6H5N2+ 1 105.0447 -1.55
  130.0399 C7H4N3+ 1 130.04 -0.6
  159.0427 C8H5N3O+ 1 159.0427 -0.09
  160.0505 C8H6N3O+ 1 160.0505 -0.28
  166.0652 C12H8N+ 1 166.0651 0.67
  181.0757 C12H9N2+ 1 181.076 -1.87
  186.0298 C9H4N3O2+ 1 186.0298 0.21
  208.0869 C13H10N3+ 1 208.0869 0.08
  236.082 C14H10N3O+ 1 236.0818 0.59
  246.0662 C15H8N3O+ 1 246.0662 0.17
  264.0767 C15H10N3O2+ 1 264.0768 -0.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0385 944487.4 130
  94.0416 9058.6 1
  95.0491 188925.8 26
  105.0335 6597179.5 911
  105.0446 557267.1 77
  130.0399 13166.5 1
  159.0427 108983.6 15
  160.0505 145031.9 20
  166.0652 30339 4
  181.0757 13754.1 1
  186.0298 417716.4 57
  208.0869 107005.4 14
  236.082 92926.3 12
  246.0662 23117 3
  264.0767 7226910.5 999
//