ACCESSION: MSBNK-Eawag-EQ01061604
RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0fis-0900000000-570995bbd7e952e333e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.35
  94.0652 C6H8N+ 1 94.0651 1.01
  106.0652 C7H8N+ 1 106.0651 0.85
  120.0808 C8H10N+ 1 120.0808 0.19
  121.0886 C8H11N+ 1 121.0886 0.12
  122.0965 C8H12N+ 1 122.0964 0.54
  134.0601 C8H8NO+ 1 134.06 0.74
  134.0963 C9H12N+ 1 134.0964 -1.15
  148.1122 C10H14N+ 1 148.1121 0.58
  149.0836 C9H11NO+ 1 149.0835 0.57
  150.1278 C10H16N+ 1 150.1277 0.55
  162.0914 C10H12NO+ 1 162.0913 0.65
  178.1227 C11H16NO+ 1 178.1226 0.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0543 2900191.8 19
  94.0652 13057521 88
  106.0652 25250580 172
  120.0808 17932704 122
  121.0886 28842354 196
  122.0965 53915852 367
  134.0601 70050728 477
  134.0963 28184596 192
  148.1122 54529564 371
  149.0836 41358776 281
  150.1278 81693568 556
  162.0914 2550718 17
  178.1227 146644960 999
//