ACCESSION: MSBNK-BAFG-CSL2311093359
RECORD_TITLE: 2-(5-Chloro-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$NAME: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₁ClN₂O
CH$EXACT_MASS: 258.056
CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl
CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17)
CH$LINK: CAS 62871-15-2
CH$LINK: INCHIKEY QDVCOIQHTAYVOM-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 7.374 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 259.0633
MS$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$SPLASH: splash10-004i-6900000000-c190d9a72cc83352813d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  52.0239 0.7 30
  53.0434 1.3 56
  63.0615 0.9 39
  64.034 2.5 109
  65.043 16.2 709
  72.9899 0.5 21
  74.0196 2.5 109
  75.0257 8.9 389
  75.0523 0.5 21
  76.0216 2.1 92
  76.0328 2 87
  77.0419 22.8 999
  78.0355 1.1 48
  78.0474 0.5 21
  89.0384 1.4 61
  90.0343 6.2 271
  91.043 2.5 109
  91.0589 0.5 21
  92.051 2.7 118
  99.0224 1.5 65
  100.0186 0.6 26
  100.0322 0.8 35
  101.0382 5.9 258
  102.0337 11.3 495
  103.042 2.9 127
  103.0581 0.6 26
  104.0503 1.2 52
  113.0398 0.5 21
  114.0338 0.9 39
  114.0469 0.5 21
  115.0407 0.9 39
  115.0505 0.8 35
  118.0528 1 43
  119.0586 0.4 17
  125.0369 3.2 140
  126.0323 1.1 48
  126.0458 7.4 324
  127.053 13.1 573
  128.0504 8.1 354
  129.0476 4.4 192
  130.0398 1.8 78
  131.0592 1.1 48
  140.0487 1.3 56
  141.0497 0.7 30
  142.0529 1.9 83
  143.064 0.6 26
  151.0419 0.5 21
  152.0497 6.8 297
  153.0559 6.3 276
  154.0632 2.4 105
  154.0779 0.9 39
  155.0586 2 87
  166.0551 0.5 21
  178.0552 0.6 26
  179.059 12.7 556
  180.0673 2.9 127
  181.0749 1.2 52
//