ACCESSION: MSBNK-BAFG-CSL2311109832
RECORD_TITLE: 4-(Dimethylamino)benzaldehyde; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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: splash10-0ufr-9000000000-767f59d9dd91c38eec7f
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  35.9988 0.7 15
  37.0071 1.9 43
  38.015 1 22
  39.0226 4.8 109
  51.0227 43.8 999
  52.0174 0.5 11
  52.0306 1.6 36
  64.0307 0.9 20
  65.0388 3.3 75
  66.047 0.6 13
  74.0144 2.4 54
  75.0227 0.9 20
  76.0295 0.5 11
  77.0384 27.2 620
  78.0461 2 45
  91.0537 0.6 13
  104.0481 1.5 34
//
