ACCESSION: MSBNK-BAFG-CSL2311095432
RECORD_TITLE: 2-(2-Methoxyphenyl)-1H-Benzimidazole; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$NAME: 2-(2-Methoxyphenyl)-1H-Benzimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₂N₂O
CH$EXACT_MASS: 224.095
CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2
CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16)
CH$LINK: CAS 6528-85-4
CH$LINK: INCHIKEY JNFBDHNAZPBWTF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 6.225 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 225.1022
MS$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$SPLASH: splash10-00or-9200000000-55428bab7d726fd17f13
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  52.0246 1.6 137
  52.0342 0.5 43
  60.0057 0.7 60
  62.0423 1.3 111
  62.0591 0.4 34
  63.0593 0.5 43
  64.034 0.6 51
  65.0302 0.7 60
  65.0433 11.6 999
  73.0092 0.9 77
  74.0185 9.4 809
  74.0461 0.5 43
  75.0143 1.3 111
  75.0265 7.6 654
  76.0217 3.2 275
  76.0324 3.3 284
  77.0417 8.9 766
  77.0659 0.4 34
  77.0745 0.5 43
  78.0376 0.5 43
  78.0503 0.5 43
  87.0269 0.8 68
  88.0313 0.5 43
  89.0406 1.1 94
  90.036 0.6 51
  91.0433 1.3 111
  92.0526 0.9 77
  98.017 0.8 68
  99.024 0.8 68
  100.0175 0.6 51
  101.0422 1.5 129
  102.0347 4 344
  103.0406 1.5 129
  113.0391 0.5 43
  114.0511 0.4 34
  126.0466 1.4 120
  127.0537 0.6 51
  128.049 0.5 43
  129.0491 0.7 60
  152.0481 0.8 68
  155.061 0.5 43
  179.0604 1.2 103
//