ACCESSION: MSBNK-BAFG-CSL2311095422
RECORD_TITLE: 2-(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$NAME: 2-(2-Methoxyphenyl)-1H-Benzimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₂N₂O
CH$EXACT_MASS: 224.095
CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2
CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16)
CH$LINK: CAS 6528-85-4
CH$LINK: INCHIKEY JNFBDHNAZPBWTF-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 6.225 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 225.1022
MS$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$SPLASH: splash10-0fvi-7900000000-31ffe5ae5184b4860fcf
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  51.0289 10.5 214
  52.0248 1 20
  52.0367 0.7 14
  64.0342 2.5 50
  64.0568 0.7 14
  65.0301 0.7 14
  65.0437 49 999
  66.0371 0.8 16
  74.018 2.5 50
  74.0395 0.5 10
  75.0124 0.6 12
  75.0258 8.9 181
  76.0204 1.9 38
  76.034 11.4 232
  77.0419 38.8 791
  77.0881 0.7 14
  78.0364 2.1 42
  78.0485 1.3 26
  87.0261 0.5 10
  88.0307 0.6 12
  89.0415 1.9 38
  90.0363 2.7 55
  91.0428 7.2 146
  92.0509 14.9 303
  99.0231 0.6 12
  101.0391 4.8 97
  102.0347 18.7 381
  103.0426 22.8 464
  104.0504 4.2 85
  105.0438 0.7 14
  113.038 0.7 14
  114.0332 0.8 16
  114.0466 0.7 14
  115.041 1 20
  115.0525 1 20
  116.0497 1.9 38
  117.0574 0.8 16
  118.0514 2.4 48
  119.06 1.6 32
  125.037 1.8 36
  126.0466 4.6 93
  127.0538 10.1 205
  128.049 13.7 279
  129.0453 7.6 154
  129.0564 6.5 132
  130.0404 2.3 46
  130.0635 2.1 42
  131.0595 5.3 108
  132.0702 0.7 14
  140.0485 1.8 36
  141.0617 0.7 14
  142.0516 2.5 50
  143.0597 8.2 167
  151.0423 0.5 10
  152.0476 3.6 73
  153.0564 6.7 136
  154.0643 7.9 161
  155.06 11.8 240
  156.0666 2.6 53
  156.0844 0.8 16
  164.0506 0.6 12
  167.0679 0.6 12
  168.0685 1.6 32
  169.0777 1.1 22
  179.0596 12.7 258
  180.0667 7.8 159
  181.0753 11.5 234
//