ACCESSION: MSBNK-BAFG-CSL2311093372
RECORD_TITLE: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00b9-9200000000-59af3d0d7a7a49d5097d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  52.0254 1.9 191
  60.0056 0.5 50
  61.0226 0.4 40
  64.0356 1.8 181
  65.0308 0.7 70
  65.043 5 504
  66.0392 0.5 50
  72.9898 0.6 60
  73.0106 1 100
  74.0185 9.9 999
  75.0128 0.9 90
  75.0262 8.9 898
  76.0202 2.1 211
  76.0325 2.2 222
  77.0413 4.9 494
  78.0481 0.5 50
  86.0153 0.7 70
  87.0253 0.9 90
  88.0282 0.7 70
  89.0399 0.7 70
  90.0351 0.7 70
  91.0423 0.6 60
  91.0544 0.4 40
  98.017 1.5 151
  99.0107 0.6 60
  99.0227 1.9 191
  100.0192 0.5 50
  100.0298 0.4 40
  101.0391 1.2 121
  102.0397 2.4 242
  103.0423 0.6 60
  113.0392 0.4 40
  114.0349 0.7 70
  125.0398 1 100
  126.0461 1.6 161
  127.0428 0.9 90
  127.054 0.9 90
  128.0513 0.8 80
  151.0449 1.1 111
  152.0507 1 100
  179.0592 0.8 80
//