ACCESSION: MSBNK-BAFG-CSL2311091159
RECORD_TITLE: 2-Phenylbenzimidazole; 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$NAME: 2-Phenylbenzimidazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₃H₁₀N₂
CH$EXACT_MASS: 194.0844
CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3
CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
CH$LINK: CAS 716-79-0
CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 5.903 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 193.0771
MS$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$SPLASH: splash10-0gbl-9400000000-28b9c0f9e373cfc5226a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  40.0084 0.1 90
  40.0207 0.3 272
  41.0159 0.3 272
  41.0294 0.1 90
  48.0036 0.2 181
  50.0053 1 908
  63.0107 0.3 272
  65.0177 0.2 181
  73.0082 0.2 181
  74.0027 0.1 90
  87.0114 0.1 90
  88.0199 1 908
  88.0291 0.1 90
  90.0355 0.4 363
  115.0306 1.1 999
  117.0449 0.5 454
  141.0458 0.2 181
  165.0472 0.2 181
  189.0475 0.1 90
//