ACCESSION: MSBNK-Antwerp_Univ-METOX_N100606_EF88
RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1006

CH$NAME: Dimethylbenzimidazole
CH$NAME: 5,6-Dimethylbenzimidazole
CH$NAME: 5,6-dimethyl-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₀N₂
CH$EXACT_MASS: 146.0844
CH$SMILES: CC1=CC2=C(C=C1C)N=CN2
CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
CH$LINK: CAS 582-60-5
CH$LINK: CHEBI 15890
CH$LINK: KEGG C03114
CH$LINK: PUBCHEM CID:675
CH$LINK: INCHIKEY LJUQGASMPRMWIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 655

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-880
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 147.0919
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 211928
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 3.5.2.1

PK$SPLASH: splash10-000t-0900000000-8fa3db5e72810acbb845
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.28
  78.047 C6H6+ 1 78.0464 7.96
  79.054 C6H7+ 1 79.0542 -3.15
  91.0546 C7H7+ 1 91.0542 4.18
  92.0615 C7H8+ 1 92.0621 -5.52
  93.0703 C7H9+ 1 93.0699 5.06
  103.0553 C8H7+ 1 103.0542 9.96
  104.0512 C7H6N+ 1 104.0495 16.54
  105.0549 C7H7N+ 1 105.0573 -22.71
  105.0679 C8H9+ 1 105.0699 -18.55
  106.0642 C7H8N+ 1 106.0651 -8.36
  117.0592 C8H7N+ 1 117.0573 15.87
  118.0636 C8H8N+ 1 118.0651 -12.57
  119.0619 C7H7N2+ 1 119.0604 12.83
  120.0807 C8H10N+ 1 120.0808 -0.84
  131.0602 C8H7N2+ 1 131.0604 -1.64
  132.0683 C8H8N2+ 1 132.0682 0.41
  145.0766 C9H9N2+ 1 145.076 3.77
  146.0841 C9H10N2+ 1 146.0838 1.95
  147.0913 C9H11N2+ 1 147.0917 -2.51
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0386 1666.1 64
  78.047 72 2
  79.054 519.9 20
  91.0546 835.8 32
  92.0615 73.2 2
  93.0703 990.1 38
  103.0553 387.6 15
  104.0512 387.1 15
  105.0549 122.5 4
  105.0679 79 3
  106.0642 1077.8 41
  117.0592 55.3 2
  118.0636 58.3 2
  119.0619 104.8 4
  120.0807 2596.9 100
  131.0602 8056.4 312
  132.0683 12902.8 500
  145.0766 1653.6 64
  146.0841 1291.1 50
  147.0913 25750.2 999
//