ACCESSION: MSBNK-Antwerp_Univ-METOX_N100606_FB57
RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1046
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$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$FOCUSED_ION: BASE_PEAK 147.092
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 154589
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$SPLASH: splash10-001i-4900000000-72b3bb7de2e4aad14660
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.06
  78.0462 C6H6+ 1 78.0464 -2.45
  79.0544 C6H7+ 1 79.0542 2.8
  80.0498 C5H6N+ 1 80.0495 4.17
  89.0387 C7H5+ 1 89.0386 1.57
  90.0345 C6H4N+ 1 90.0338 7.44
  91.0546 C7H7+ 1 91.0542 4.25
  92.0495 C6H6N+ 1 92.0495 0.37
  93.0555 C6H7N+ 1 93.0573 -18.85
  93.0704 C7H9+ 1 93.0699 5.81
  102.0352 C7H4N+ 1 102.0338 13.94
  103.0539 C8H7+ 1 103.0542 -3.44
  104.0493 C7H6N+ 1 104.0495 -1.74
  106.0633 C7H8N+ 1 106.0651 -17.66
  117.0548 C8H7N+ 1 117.0573 -21.29
  118.0638 C8H8N+ 1 118.0651 -11.27
  119.0709 C8H9N+ 1 119.073 -16.82
  128.049 C9H6N+ 1 128.0495 -4.1
  130.052 C8H6N2+ 1 130.0525 -4.37
  131.0603 C8H7N2+ 1 131.0604 -0.82
  132.0687 C8H8N2+ 1 132.0682 3.98
  145.0761 C9H9N2+ 1 145.076 0.63
  146.0823 C9H10N2+ 1 146.0838 -10.92
  147.0922 C9H11N2+ 1 147.0917 3.39
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  77.0387 8102.9 383
  78.0462 1459.8 69
  79.0544 296.9 14
  80.0498 518.4 24
  89.0387 851 40
  90.0345 98.9 4
  91.0546 2219.6 105
  92.0495 303.9 14
  93.0555 118.9 5
  93.0704 296.1 14
  102.0352 69.4 3
  103.0539 255.1 12
  104.0493 4397.1 208
  106.0633 141.3 6
  117.0548 128.3 6
  118.0638 138.5 6
  119.0709 270.1 12
  128.049 173 8
  130.052 56.2 2
  131.0603 21094.1 999
  132.0687 1361.6 64
  145.0761 820.1 38
  146.0823 71.7 3
  147.0922 330.1 15
//