ACCESSION: MSBNK-Antwerp_Univ-METOX_N100606_F638
RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1630
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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$FOCUSED_ION: BASE_PEAK 147.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 241013
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$SPLASH: splash10-0002-0900000000-0ebbbf8119aee3cc7109
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.36
  80.0475 C5H6N+ 1 80.0495 -24.26
  91.0541 C7H7+ 1 91.0542 -0.93
  93.0708 C7H9+ 1 93.0699 10.1
  118.0631 C8H8N+ 1 118.0651 -17.04
  119.0607 C7H7N2+ 1 119.0604 2.73
  120.0805 C8H10N+ 1 120.0808 -2.01
  131.0604 C8H7N2+ 1 131.0604 0.04
  132.0674 C8H8N2+ 1 132.0682 -5.81
  145.0755 C9H9N2+ 1 145.076 -3.33
  147.0916 C9H11N2+ 1 147.0917 -0.68
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0387 376.2 6
  80.0475 210.3 3
  91.0541 390.9 7
  93.0708 154.1 2
  118.0631 194.2 3
  119.0607 120.2 2
  120.0805 755.1 13
  131.0604 758.4 13
  132.0674 2307.9 41
  145.0755 815.1 14
  147.0916 55511.5 999
//