ACCESSION: MSBNK-Eawag-EQ01061602
RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10616

CH$NAME: 4-(Diethylamino)benzaldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₅NO
CH$EXACT_MASS: 177.1153641
CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O
CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
CH$LINK: CAS 120-21-8
CH$LINK: CHEBI 86194
CH$LINK: PUBCHEM CID:67114
CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60462

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min

MS$FOCUSED_ION: BASE_PEAK 178.1225
MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-004i-0900000000-858abc2123f65f0722fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0966 C8H12N+ 1 122.0964 1.29
  149.0834 C9H11NO+ 1 149.0835 -0.96
  150.1275 C10H16N+ 1 150.1277 -1.38
  178.1225 C11H16NO+ 1 178.1226 -0.54
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  122.0966 17140788 26
  149.0834 11983711 18
  150.1275 11889127 18
  178.1225 635663744 999
//