ACCESSION: MSBNK-UFZ-WANA2241237762PH
RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0a4i-2930000000-34567a070d5d4dddb686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.58
  77.0385 C6H5+ 1 77.0386 -0.41
  94.0415 C6H6O+ 1 94.0413 2.19
  95.0492 C6H7O+ 1 95.0491 0.4
  105.0336 C7H5O+ 1 105.0335 0.58
  105.0446 C6H5N2+ 1 105.0447 -1.04
  130.0401 C7H4N3+ 1 130.04 1.04
  131.0235 C7H3N2O+ 1 131.024 -3.58
  131.0478 C7H5N3+ 1 131.0478 -0.01
  132.0559 C7H6N3+ 1 132.0556 1.84
  147.0791 C8H9N3+ 1 147.0791 -0.16
  156.0809 C11H10N+ 1 156.0808 1.11
  158.0353 C8H4N3O+ 1 158.0349 2.33
  159.0428 C8H5N3O+ 1 159.0427 0.68
  160.0506 C8H6N3O+ 1 160.0505 0.39
  166.0652 C12H8N+ 1 166.0651 0.67
  167.0728 C12H9N+ 1 167.073 -1.06
  181.076 C12H9N2+ 1 181.076 -0.01
  186.03 C9H4N3O2+ 1 186.0298 0.86
  191.0609 C13H7N2+ 1 191.0604 2.9
  208.0871 C13H10N3+ 1 208.0869 0.81
  219.0781 C14H9N3+ 1 219.0791 -4.52
  236.0822 C14H10N3O+ 2 236.0818 1.5
  246.0661 C15H8N3O+ 1 246.0662 -0.2
  264.0768 C15H10N3O2+ 1 264.0768 0.3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0383 8856.1 1
  77.0385 1450702.9 261
  94.0415 13553.4 2
  95.0492 324819.9 58
  105.0336 5537820 999
  105.0446 1005009.9 181
  130.0401 52580 9
  131.0235 9690.9 1
  131.0478 17645.3 3
  132.0559 25907.4 4
  147.0791 10230.6 1
  156.0809 9837.2 1
  158.0353 11709.4 2
  159.0428 276331.2 49
  160.0506 143033.8 25
  166.0652 90315.8 16
  167.0728 19715.4 3
  181.076 31571.2 5
  186.03 335478.7 60
  191.0609 17593.2 3
  208.0871 121144.7 21
  219.0781 8673 1
  236.0822 62536 11
  246.0661 20645 3
  264.0768 2371064.8 427
//