ACCESSION: MSBNK-BAFG-CSL2311095436
RECORD_TITLE: 2-(2-Methoxyphenyl)-1H-Benzimidazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-9700000000-a8e9af2a76cdf3d2d8fd
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  52.0239 1 27
  52.0362 0.6 16
  64.0344 2.1 57
  65.0297 0.5 13
  65.0436 36.5 999
  66.039 0.6 16
  73.0121 0.7 19
  74.0189 3.9 106
  75.0126 0.8 21
  75.0266 10.7 292
  76.0214 2.3 62
  76.034 9.1 249
  77.0422 28.1 769
  78.0361 0.8 21
  78.0508 1.3 35
  88.0337 0.4 10
  89.0398 1.9 52
  90.0349 0.7 19
  90.0465 0.5 13
  91.0429 4.5 123
  92.051 6.7 183
  99.0229 0.7 19
  101.0397 5.6 153
  102.035 12.7 347
  103.0424 10 273
  104.0496 2.1 57
  113.0384 0.8 21
  114.0382 0.9 24
  115.0408 1.2 32
  116.0519 0.7 19
  118.0542 1 27
  119.0619 0.6 16
  125.0379 1.3 35
  126.0459 4.4 120
  127.0537 5.9 161
  128.0511 5.5 150
  129.0465 5.3 145
  130.0402 1.4 38
  131.0602 1.6 43
  140.0499 0.9 24
  142.0521 1.4 38
  143.0596 1.7 46
  151.0381 0.5 13
  152.0503 3.1 84
  153.0548 3 82
  154.0636 2.4 65
  155.0603 4.3 117
  156.0681 1.1 30
  168.0671 0.4 10
  179.0602 6.3 172
  180.0693 2.4 65
  181.0753 2 54
//