ACCESSION: MSBNK-BAFG-CSL2311095434
RECORD_TITLE: 2-(2-Methoxyphenyl)-1H-Benzimidazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fuu-4900000000-ed24ee03929a413d1cb7
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  64.0341 3.3 50
  65.0441 56.4 870
  66.038 0.7 10
  74.0187 1.7 26
  75.0259 4.5 69
  76.034 9.5 146
  77.0428 47.3 730
  77.0723 1.1 16
  78.0378 3.3 50
  78.0476 2.2 33
  89.0409 1.9 29
  90.0347 1.9 29
  91.0428 7.7 118
  92.0516 26.3 406
  101.039 4.6 71
  102.0355 15.6 240
  103.0432 30 463
  104.0494 5.3 81
  105.0452 0.9 13
  114.033 0.7 10
  115.0412 1.1 16
  115.0528 0.9 13
  116.0495 2.7 41
  117.0574 1.1 16
  118.0534 4.2 64
  119.0606 1.6 24
  125.0379 0.9 13
  126.0476 2.6 40
  127.0539 19.7 304
  128.05 20.7 319
  129.0544 20.2 311
  130.0438 3.2 49
  130.064 1.3 20
  131.0602 9.5 146
  132.0679 1.5 23
  140.0492 2.3 35
  141.0615 0.8 12
  142.0533 3.7 57
  143.0609 21.5 331
  152.0495 3.4 52
  153.0565 4.6 71
  153.0728 1 15
  154.0661 20.6 318
  155.0604 29.5 455
  156.0682 18.2 281
  164.048 0.9 13
  167.0597 2.4 37
  168.0681 3.7 57
  169.0767 2.2 33
  179.0597 15.4 237
  179.0848 0.8 12
  180.0676 21.7 335
  181.0767 64.7 999
  182.0833 1.6 24
//