ACCESSION: MSBNK-BAFG-CSL2311109820
RECORD_TITLE: 4-(Dimethylamino)benzaldehyde; LC-ESI-QTOF; MS2; 40 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$NAME: 4-(Dimethylamino)benzaldehyde
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C9H11NO
CH$EXACT_MASS: 149.0841
CH$SMILES: CN(C)C1=CC=C(C=C1)C=O
CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
CH$LINK: CAS 100-10-7
CH$LINK: INCHIKEY BGNGWHSBYQYVRX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 8.87 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0913
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: splash10-05i0-2900000000-28f870a3f1e842e7efe3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0225 3.9 17
  65.0378 8.5 37
  66.0458 7.6 33
  77.0385 80.9 359
  78.0464 6.7 29
  79.054 41.1 182
  80.0488 2.5 11
  91.0536 7.5 33
  92.0495 4.7 20
  93.0686 3.3 14
  103.0547 7.4 32
  104.0491 14.3 63
  105.0571 18.5 82
  106.065 166.8 740
  107.0726 43.9 195
  118.0647 12.3 54
  119.0734 2.7 11
  120.0806 224.9 999
  121.088 15.6 69
  122.0962 3.9 17
  134.0601 90.5 401
  135.068 2.9 12
//
