ACCESSION: MSBNK-BAFG-CSL2311108793
RECORD_TITLE: 2-(2-Hydroxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
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$NAME: 2-(2-Hydroxyphenyl)-1H-benzimidazole
CH$COMPOUND_CLASS: Industrial_process; Pharmaceutical
CH$FORMULA: C₁₃H₁₀N₂O
CH$EXACT_MASS: 210.0793
CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2
CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H
CH$LINK: CAS 2963-66-8
CH$LINK: INCHIKEY IOJWAAXMYYMGMG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.225 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 211.0866
MS$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$SPLASH: splash10-016r-9400000000-faea4b3b422f4878ef29
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  52.0279 1.2 49
  64.0376 1.8 73
  65.0462 24.4 999
  66.041 0.6 24
  73.0151 0.5 20
  74.0209 5.1 208
  75.028 6.5 266
  76.0249 3.3 135
  76.0354 2.1 85
  77.0438 9.9 405
  78.0435 1.1 45
  85.0084 0.6 24
  86.0184 1.7 69
  87.0258 2.4 98
  88.0235 1.1 45
  88.0353 0.9 36
  89.0429 2.1 85
  90.0387 0.7 28
  91.0455 3 122
  92.0525 1.9 77
  98.0196 0.7 28
  99.024 0.6 24
  101.039 1.5 61
  102.0374 3.3 135
  103.0429 1.6 65
  104.0557 0.7 28
  110.0133 0.5 20
  111.0244 0.9 36
  112.0192 0.8 32
  113.0395 2.4 98
  114.035 1.9 77
  115.0547 0.7 28
  118.057 0.7 28
  125.0393 0.5 20
  126.0469 1.2 49
  127.0561 1.7 69
  128.0531 1.3 53
  129.0469 1.1 45
  130.0386 0.8 32
  131.0611 0.6 24
  137.038 2 81
  138.0328 1.6 65
  139.0534 0.7 28
  140.0519 1.4 57
  143.0595 0.5 20
  152.0485 0.6 24
  153.0612 0.4 16
  154.0636 0.5 20
  155.0624 0.5 20
  164.0501 2.3 94
  179.0597 1.2 49
  180.0638 0.7 28
  181.0742 0.4 16
//