ACCESSION: MSBNK-BAFG-CSL23111019044
RECORD_TITLE: 2-Methylbenzimidazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-000i-9000000000-fa61826bbc8464d324fa
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  35.9992 5.9 299
  37.0071 19.7 999
  38.0023 1.7 86
  38.015 10.2 517
  39.0225 5.6 283
  42.0338 0.7 35
  49.0072 3.2 162
  50.0146 3.8 192
  51.0099 1.3 65
  51.0221 0.5 25
  52.0178 1.5 76
  59.9988 0.9 45
  61.007 7.1 360
  62.0149 5.7 289
  63.0225 1.9 96
  73.0059 0.5 25
  74.0144 0.7 35
//