ACCESSION: MSBNK-BAFG-CSL2311093360
RECORD_TITLE: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-001i-1900000000-f165533dbd4734b1eb92
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0429 20 88
  75.0259 2.4 10
  77.0421 36 159
  78.0365 5.8 25
  90.0355 16.2 71
  91.0442 4.9 21
  92.0508 9.6 42
  102.035 5.1 22
  127.0544 45.7 202
  128.0538 21.1 93
  129.0444 3.2 14
  129.0646 5.8 25
  131.0604 6.4 28
  142.0521 3.9 17
  152.0496 5.2 23
  153.0558 14.6 64
  154.0653 56.3 249
  155.0603 17.5 77
  156.0666 2.9 12
  168.0678 2.5 11
  179.0605 35.6 157
  180.0674 48.2 213
  181.0763 225.7 999
  203.035 3 13
  215.0358 7 30
  216.0443 10.4 46
//