ACCESSION: MSBNK-BAFG-CSL2311095435
RECORD_TITLE: 2-(2-Methoxyphenyl)-1H-Benzimidazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-9400000000-66e4a73f710d04652e68
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  52.0235 2.1 86
  52.0366 0.8 32
  60.0063 0.6 24
  62.0404 0.8 32
  63.0603 0.5 20
  64.0351 2.7 111
  65.0301 0.6 24
  65.0438 24.3 999
  66.0379 0.5 20
  74.0176 7.7 316
  75.0258 10 411
  75.0485 0.6 24
  76.0215 2.6 106
  76.0336 5.2 213
  76.0743 0.5 20
  77.0417 16 657
  77.0767 0.5 20
  77.0913 0.5 20
  78.0364 0.6 24
  78.047 0.4 16
  87.0241 0.6 24
  88.032 0.7 28
  89.041 1.3 53
  90.0364 0.5 20
  91.0431 2.2 90
  92.0497 1.8 74
  92.0626 0.7 28
  98.0172 0.5 20
  99.0244 0.9 37
  100.0202 0.5 20
  101.0392 2.9 119
  102.0345 7 287
  103.0414 4.2 172
  104.0524 0.6 24
  113.038 0.8 32
  114.0342 0.8 32
  115.0407 0.6 24
  117.0503 0.4 16
  118.0535 0.4 16
  125.0376 1.5 61
  126.0448 4.2 172
  127.054 2.1 86
  128.0491 2 82
  129.0448 2.5 102
  129.0695 0.4 16
  130.0427 1.1 45
  131.0599 0.9 37
  142.053 0.4 16
  143.0603 0.7 28
  151.0438 0.5 20
  152.0489 1.8 74
  153.0554 1.1 45
  154.0652 0.5 20
  155.0603 0.8 32
  179.0585 2.7 111
  180.073 0.7 28
  181.0717 0.4 16
//