ACCESSION: MSBNK-BAFG-CSL2311093366
RECORD_TITLE: 2-(5-Chloro-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$NAME: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-004i-9500000000-1887941a3759b46f1fd8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  52.0243 1.2 100
  62.0496 0.4 33
  64.0323 1.4 117
  65.029 1 83
  65.0428 9.3 780
  72.9882 0.5 41
  73.0091 0.7 58
  74.0185 9.4 789
  75.0124 1 83
  75.0261 10.8 906
  76.0205 3 251
  76.0317 1.9 159
  77.0411 11.9 999
  78.0369 0.8 67
  86.0147 0.5 41
  87.0234 0.6 50
  88.0321 1.4 117
  89.0402 0.9 75
  90.0335 1.2 100
  90.0478 0.6 50
  91.0425 1.1 92
  92.0491 0.5 41
  98.017 1.1 92
  99.0229 1.8 151
  100.0187 0.6 50
  100.031 0.6 50
  101.0391 2.4 201
  102.0339 4.6 386
  102.0508 1.3 109
  103.0414 1.3 109
  104.0496 0.4 33
  113.0387 0.6 50
  114.0343 0.6 50
  115.0407 0.7 58
  118.0526 0.7 58
  125.0386 2.4 201
  126.0449 5.1 428
  127.0398 0.7 58
  127.0543 2 167
  128.0523 1.6 134
  129.0464 1.1 92
  130.0427 0.6 50
  151.0437 0.9 75
  152.0492 2.8 235
  153.0441 0.6 50
  153.0576 0.8 67
  154.0597 0.6 50
  179.06 2.4 201
//