ACCESSION: MSBNK-BAFG-CSL2311109827
RECORD_TITLE: 4-(Dimethylamino)benzaldehyde; 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$NAME: 4-(Dimethylamino)benzaldehyde
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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: splash10-004i-9100000000-24bd23d080bd994bf98e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0225 4.9 37
  51.0227 44.9 344
  52.0303 2.5 19
  65.0379 11.4 87
  66.0465 3.4 26
  77.0385 130.1 999
  78.0457 10.3 79
  79.0539 5.6 43
  91.0396 1.5 11
  91.0533 4 30
  93.0569 1.3 9
  104.0491 17.2 132
  105.0569 4.2 32
  106.0648 5.4 41
  118.0638 1.9 14
  120.0791 3.7 28
//
