ACCESSION: MSBNK-BAFG-CSL2311109818
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: splash10-05i0-3900000000-7e5f8ff8391e80f24ea0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.0231 7.8 55
  65.0384 10.3 73
  66.0466 6.9 49
  77.0386 72.5 517
  78.0465 7 49
  79.0544 31.8 226
  80.048 1.9 13
  91.0539 8.4 59
  92.0496 4.1 29
  93.0578 2.1 14
  93.0687 3.1 22
  94.0649 2 14
  103.0554 3.7 26
  104.0495 18.4 131
  105.0572 16.8 119
  106.0653 93.2 665
  107.0729 41.6 296
  118.0647 10.4 74
  119.0729 2.8 19
  120.0809 140 999
  121.0881 17.3 123
  122.0968 15.7 112
  134.0602 63 449
  135.068 14.3 102
  150.0914 8.8 62
//
