ACCESSION: MSBNK-BAFG-CSL23111019035
RECORD_TITLE: 2-Methylbenzimidazole; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-Methylbenzimidazole
CH$COMPOUND_CLASS:
CH$FORMULA: C₈H₈N₂
CH$EXACT_MASS: 132.0687
CH$SMILES: CC1=NC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 615-15-6
CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.68 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 133.076
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-9000000000-4cab82a0764788e4fa9f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  35.9995 3.8 52
  37.0071 18.4 254
  38.0149 17.9 248
  39.023 72.1 999
  40.0181 0.9 12
  42.035 1.3 18
  50.0148 2.5 34
  51.0229 3.3 45
  52.0179 3.8 52
  61.0069 1.2 16
  62.0148 3 41
  63.0224 9.4 130
  64.0304 2.3 31
  65.0256 1 13
  65.0382 16.2 224
  76.0181 0.9 12
  77.0388 1.1 15
  91.0417 1.7 23
//