ACCESSION: MSBNK-BAFG-CSL2311109821
RECORD_TITLE: 4-(Dimethylamino)benzaldehyde; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-056r-9800000000-a72948f319cc083a0a8b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.0226 1.8 11
  51.023 14.3 92
  65.0382 17.4 112
  66.0455 8.7 56
  77.0385 154.2 999
  78.0462 12.1 78
  79.0542 38.8 251
  80.0494 2.8 18
  91.0538 9.1 58
  92.0491 4.3 27
  93.0583 3 19
  93.0701 2.8 18
  94.0651 1.6 10
  103.0536 7.7 49
  104.0492 26.3 170
  105.057 21.1 136
  106.065 84.3 546
  107.072 5 32
  118.0646 11.2 72
  119.0729 3 19
  120.0807 85.8 555
  134.0599 20.1 130
//
