ACCESSION: MSBNK-BAFG-CSL2311108794
RECORD_TITLE: 2-(2-Hydroxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-001i-2900000000-efae88342cd42716f052
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  64.0352 3.8 61
  66.0414 2 32
  74.0213 1.1 17
  75.0288 3.1 49
  76.0359 2 32
  77.0442 23.5 378
  78.0403 2.6 41
  88.0346 1.1 17
  89.0421 2.8 45
  90.0437 2.6 41
  91.0451 9.5 152
  92.053 17.3 278
  101.0421 1.6 25
  102.0365 10.2 164
  103.0435 9.6 154
  104.0514 7.1 114
  113.0407 3.4 54
  114.046 3.7 59
  115.0519 2.9 46
  116.0514 1.3 20
  117.0581 2.5 40
  118.0543 9.8 157
  119.0615 2.5 40
  127.0547 7 112
  128.0517 8.4 135
  129.0487 8.7 139
  130.0406 1.3 20
  130.0658 1.2 19
  131.0617 9.7 156
  132.0708 1.6 25
  137.04 2 32
  138.0464 4.3 69
  139.0561 7.8 125
  140.0512 10.1 162
  141.058 2.4 38
  142.0552 3.5 56
  143.0603 7.8 125
  153.0558 1.7 27
  154.0657 10.3 165
  155.0609 10.6 170
  156.0678 9.6 154
  164.0503 13.6 218
  165.0534 4.6 74
  166.0613 2.3 37
  167.0616 3.9 62
  168.0684 8.8 141
  169.0735 1.1 17
  179.0588 3.3 53
  180.0686 8.5 136
  181.0768 62.1 999
  182.0833 9.4 151
  183.0957 1.1 17
  191.0593 5.1 82
  192.0684 3.7 59
//