ACCESSION: MSBNK-Antwerp_Univ-METOX_N100626_9C9C
RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1652
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.193 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 255.233
MS$FOCUSED_ION: PRECURSOR_M/Z 145.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7770
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$SPLASH: splash10-000x-0900000000-7bc8a05789b9844fd6ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0306 C7H3N2- 1 115.0302 3.67
  131.0584 C8H7N2- 1 131.0615 -23.64
  143.0584 C9H7N2- 1 143.0615 -21.39
  144.071 C9H8N2- 1 144.0693 11.57
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  115.0306 40.4 305
  131.0584 132.3 999
  143.0584 57.7 435
  144.071 89 671
//