ACCESSION: MSBNK-Eawag-EQ01061606
RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001i-1900000000-cb061384fa7aae95b093
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0463 C5H6+ 1 66.0464 -1.08
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0543 C6H7+ 1 79.0542 0.48
  93.0574 C6H7N+ 1 93.0573 0.85
  94.0651 C6H8N+ 1 94.0651 0.03
  106.0651 C7H8N+ 1 106.0651 -0.16
  120.0808 C8H10N+ 1 120.0808 0
  121.0887 C8H11N+ 1 121.0886 1.12
  122.0964 C8H12N+ 1 122.0964 -0.02
  134.06 C8H8NO+ 1 134.06 0.05
  134.0962 C9H12N+ 1 134.0964 -1.37
  148.0759 C9H10NO+ 1 148.0757 1.16
  148.1121 C10H14N+ 1 148.1121 -0.14
  150.1276 C10H16N+ 1 150.1277 -0.67
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  66.0463 4218142.5 20
  77.0384 7455085 35
  79.0543 17061752 80
  93.0574 21533310 102
  94.0651 25133546 119
  106.0651 120302560 570
  120.0808 58002012 275
  121.0887 12096528 57
  122.0964 17769278 84
  134.06 210536864 999
  134.0962 69161680 328
  148.0759 4697417 22
  148.1121 33828740 160
  150.1276 10851444 51
//