ACCESSION: MSBNK-BAFG-CSL23111013122
RECORD_TITLE: 2-Benzylimidazole; LC-ESI-QTOF; MS2; 40 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$NAME: 2-Benzylimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₀H₁₂N₂
CH$EXACT_MASS: 160.1
CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
CH$LINK: CAS 59-98-3
CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 161.1073
MS$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$SPLASH: splash10-0006-9300000000-fd1c902b513d15670c4d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39.023 1.1 12
  44.0497 7 81
  63.0245 1 11
  65.0391 19.5 227
  77.0387 1.8 21
  84.0695 1.1 12
  89.039 0.9 10
  91.0547 85.6 999
  103.0541 3.5 40
  105.071 0.9 10
  106.0659 1.4 16
  116.0502 1.2 14
  117.0591 1.3 15
  130.0668 1.2 14
  132.0786 1.9 22
  160.1022 0.9 10
  161.1076 38.2 445
//