ACCESSION: MSBNK-UFZ-WANA224125AF82PH
RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-3910000000-90134885ea9ebcb9d899
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.58
  77.0385 C6H5+ 1 77.0386 -1.1
  94.0411 C6H6O+ 1 94.0413 -1.79
  95.0491 C6H7O+ 1 95.0491 -0.25
  105.0335 C7H5O+ 1 105.0335 0.15
  105.0445 C6H5N2+ 1 105.0447 -1.77
  130.04 C7H4N3+ 1 130.04 -0.13
  131.0238 C7H3N2O+ 1 131.024 -1.25
  131.0477 C7H5N3+ 1 131.0478 -0.6
  132.0556 C7H6N3+ 1 132.0556 0.11
  147.079 C8H9N3+ 1 147.0791 -0.58
  156.0809 C11H10N+ 1 156.0808 0.62
  158.0349 C8H4N3O+ 1 158.0349 -0.18
  159.0427 C8H5N3O+ 1 159.0427 -0.18
  160.0504 C8H6N3O+ 1 160.0505 -1.04
  166.0651 C12H8N+ 1 166.0651 -0.25
  167.0729 C12H9N+ 1 167.073 -0.51
  181.0761 C12H9N2+ 1 181.076 0.49
  186.0297 C9H4N3O2+ 1 186.0298 -0.37
  191.0603 C13H7N2+ 1 191.0604 -0.53
  208.0869 C13H10N3+ 1 208.0869 -0.29
  219.0789 C14H9N3+ 1 219.0791 -1.11
  236.0821 C14H10N3O+ 2 236.0818 1.24
  246.0656 C15H8N3O+ 1 246.0662 -2.25
  264.0766 C15H10N3O2+ 1 264.0768 -0.62
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0383 5327.2 2
  77.0385 1291204.1 512
  94.0411 12623.1 5
  95.0491 275456.2 109
  105.0335 2516561.8 999
  105.0445 926572.5 367
  130.04 82961.7 32
  131.0238 23176.1 9
  131.0477 44044.7 17
  132.0556 34374 13
  147.079 5984.8 2
  156.0809 11899.4 4
  158.0349 7763 3
  159.0427 306517.3 121
  160.0504 88301.1 35
  166.0651 92262.8 36
  167.0729 24288.4 9
  181.0761 31189.6 12
  186.0297 125761.9 49
  191.0603 8691.5 3
  208.0869 51492.4 20
  219.0789 4374.3 1
  236.0821 21368.1 8
  246.0656 10824 4
  264.0766 401103.6 159
//