ACCESSION: MSBNK-Eawag-EQ01061605
RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0089-0900000000-044552d433314a742788
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.19
  93.0574 C6H7N+ 1 93.0573 0.85
  94.0651 C6H8N+ 1 94.0651 -0.21
  95.0856 C7H11+ 1 95.0855 1.2
  106.0651 C7H8N+ 1 106.0651 0.06
  120.0808 C8H10N+ 1 120.0808 0.19
  121.0887 C8H11N+ 1 121.0886 0.75
  122.0965 C8H12N+ 1 122.0964 0.73
  134.0601 C8H8NO+ 1 134.06 0.62
  134.0963 C9H12N+ 1 134.0964 -0.58
  148.1122 C10H14N+ 1 148.1121 0.58
  149.0835 C9H11NO+ 1 149.0835 0.06
  150.1277 C10H16N+ 1 150.1277 0.04
  178.1227 C11H16NO+ 1 178.1226 0.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.0542 6505023 47
  93.0574 9463095 69
  94.0651 18364148 134
  95.0856 3188589.5 23
  106.0651 59760268 436
  120.0808 42655148 311
  121.0887 21381064 156
  122.0965 34538284 252
  134.0601 136757808 999
  134.0963 49802148 363
  148.1122 48080272 351
  149.0835 15730635 114
  150.1277 38505504 281
  178.1227 29773664 217
//