ACCESSION: MSBNK-BAFG-CSL2311093374
RECORD_TITLE: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-4900000000-16f190ea9b76e6f32d3b
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  52.0233 0.5 14
  64.0338 2.2 62
  65.0439 22.4 641
  66.0367 0.5 14
  73.006 0.5 14
  74.0194 2 57
  75.0265 10 286
  75.0677 0.5 14
  76.0213 2.2 62
  76.0389 0.7 20
  77.0427 34.9 999
  77.0808 0.6 17
  78.0365 1.7 48
  78.0489 0.7 20
  87.0256 0.5 14
  88.0328 0.6 17
  89.0414 1 28
  90.0363 13.7 392
  91.0431 4.8 137
  92.0503 5 143
  92.0695 0.4 11
  99.0229 0.8 22
  100.0189 0.5 14
  101.0392 7.3 208
  101.0638 1 28
  102.0349 14.7 420
  103.0427 2.5 71
  103.0562 1 28
  104.0508 1.9 54
  113.039 0.8 22
  114.0367 1.6 45
  115.0423 2.2 62
  117.0557 0.7 20
  118.0518 1.5 42
  119.0599 1.4 40
  125.0379 2.9 83
  126.0322 0.7 20
  126.0466 6.9 197
  126.0776 0.5 14
  127.054 28.2 807
  128.0518 12.1 346
  129.0462 10.2 291
  130.0386 1.6 45
  130.0639 1.1 31
  131.0605 2.8 80
  140.0491 2.3 65
  141.0573 0.4 11
  142.0529 4 114
  143.0603 2.2 62
  152.0502 9 257
  153.0574 13 372
  154.0439 0.5 14
  154.065 11.2 320
  155.0602 7.1 203
  164.0514 0.5 14
  165.045 0.6 17
  166.0508 0.5 14
  168.0688 1.2 34
  178.0514 0.9 25
  179.06 26.9 770
  180.0678 12.7 363
  181.0757 11.1 317
  215.0359 0.4 11
//