ACCESSION: MSBNK-BAFG-CSL23111027567
RECORD_TITLE: 2-[(Dimethylamino)methyl]benzonitrile; LC-ESI-QTOF; MS2; 60 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$NAME: 2-[(Dimethylamino)methyl]benzonitrile
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₀H₁₂N₂
CH$EXACT_MASS: 160.1
CH$SMILES: CN(C)CC1=CC=CC=C1C#N
CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3
CH$LINK: CAS 53369-76-9
CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.371 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 161.1073
MS$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$SPLASH: splash10-01p9-9000000000-71c578c36bbd04cd6edc
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  37.0073 4.4 31
  38.0153 3.9 28
  39.0229 44.2 320
  41.0386 4.6 33
  44.0494 11.6 84
  61.0073 2.9 21
  62.0151 8.4 60
  63.0226 115.6 839
  64.0183 16.6 120
  65.0388 10.4 75
  66.0346 1.9 13
  88.0184 4.9 35
  89.0385 137.6 999
  90.0343 19.1 138
  91.0546 1.7 12
  116.05 14.5 105
  117.0579 3.2 23
//