ACCESSION: MSBNK-Eawag-EQ01061607
RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a7i-5900000000-220de093fee504ffc428
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.17
  66.0464 C5H6+ 1 66.0464 -0.04
  77.0387 C6H5+ 1 77.0386 1.23
  78.0465 C6H6+ 1 78.0464 1.14
  79.0543 C6H7+ 1 79.0542 0.97
  91.0543 C7H7+ 1 91.0542 0.59
  93.0574 C6H7N+ 1 93.0573 0.94
  94.0652 C6H8N+ 1 94.0651 0.68
  95.0493 C6H7O+ 1 95.0491 1.37
  103.0543 C8H7+ 1 103.0542 0.47
  106.0652 C7H8N+ 1 106.0651 0.56
  118.0651 C8H8N+ 1 118.0651 -0.55
  120.0808 C8H10N+ 1 120.0808 0.13
  134.0601 C8H8NO+ 1 134.06 0.62
  134.0963 C9H12N+ 1 134.0964 -1.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 3636002 26
  66.0464 8849962 64
  77.0387 32092426 234
  78.0465 12370352 90
  79.0543 58320428 425
  91.0543 2209957 16
  93.0574 20431768 149
  94.0652 12024702 87
  95.0493 23791994 173
  103.0543 3135673.5 22
  106.0652 136880672 999
  118.0651 5588317.5 40
  120.0808 23459404 171
  134.0601 88442560 645
  134.0963 22157272 161
//