ACCESSION: MSBNK-Eawag-EQ01061603
RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-beb0f5b6d4376f897513
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.065 C6H8N+ 1 94.0651 -1.59
  106.0652 C7H8N+ 1 106.0651 0.49
  121.0887 C8H11N+ 1 121.0886 0.93
  122.0964 C8H12N+ 1 122.0964 0.1
  134.0602 C8H8NO+ 1 134.06 1.19
  134.0961 C9H12N+ 1 134.0964 -2.28
  148.112 C10H14N+ 1 148.1121 -0.24
  149.0836 C9H11NO+ 1 149.0835 0.27
  150.0918 C9H12NO+ 1 150.0913 3.35
  150.1277 C10H16N+ 1 150.1277 -0.06
  178.1226 C11H16NO+ 1 178.1226 -0.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  94.065 5235575 12
  106.0652 4503319 10
  121.0887 13211260 31
  122.0964 57570104 135
  134.0602 17281408 40
  134.0961 6617687 15
  148.112 19635224 46
  149.0836 54123324 127
  150.0918 8875415 20
  150.1277 71894528 169
  178.1226 423294944 999
//