ACCESSION: MSBNK-BAFG-CSL2311093371
RECORD_TITLE: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9800000000-ea21aa3bbdb6982790d7
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  52.025 0.8 53
  53.0447 0.8 53
  61.0314 0.5 33
  62.0435 0.6 39
  63.0521 1.4 93
  64.035 2.3 153
  65.0289 0.5 33
  65.0436 12.2 812
  72.991 0.6 39
  73.0109 0.8 53
  74.0192 4.6 306
  75.0142 0.5 33
  75.0273 10.6 705
  75.0663 0.4 26
  76.0219 2.1 139
  76.0333 1.2 79
  76.044 0.8 53
  77.0424 15 999
  77.0862 0.4 26
  78.039 0.6 39
  87.0248 0.4 26
  88.0327 0.5 33
  89.0431 1 66
  90.0366 2.1 139
  91.0434 2.4 159
  92.051 1.6 106
  98.0161 0.5 33
  99.024 1.5 99
  100.031 0.8 53
  101.0403 4 266
  101.0735 0.4 26
  102.0352 7.2 479
  103.0426 1.7 113
  104.0505 0.7 46
  113.0363 0.7 46
  114.0364 1.6 106
  115.0404 1.2 79
  115.0509 0.4 26
  118.0529 0.9 59
  119.0592 0.8 53
  125.0389 3 199
  126.0461 4 266
  126.0646 0.8 53
  127.0387 0.4 26
  127.0548 5.4 359
  128.0503 3.3 219
  129.045 1.9 126
  130.04 0.4 26
  131.0603 0.5 33
  142.0533 1 66
  151.0474 1.2 79
  152.0501 5.4 359
  153.0542 3.4 226
  154.0616 1.4 93
  155.061 0.8 53
  165.0454 0.4 26
  179.06 5.9 392
  180.0672 0.9 59
//