ACCESSION: MSBNK-Eawag-EQ01062007
RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; 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 10620
CH$NAME: 2-(Dimethylamino)ethyl methacrylate
CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate
CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H15NO2
CH$EXACT_MASS: 157.1102787
CH$SMILES: CC(=C)C(=O)OCCN(C)C
CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3
CH$LINK: CAS 2867-47-2
CH$LINK: PUBCHEM CID:17869
CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16879
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.559 min
MS$FOCUSED_ION: BASE_PEAK 158.1175
MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176
MS$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: splash10-006x-9000000000-1f2e7eabb5dccf013bc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 0.25
  42.0338 C2H4N+ 1 42.0338 0.46
  44.0495 C2H6N+ 1 44.0495 0.3
  56.0495 C3H6N+ 1 56.0495 0.14
  57.0573 C3H7N+ 1 57.0573 0.19
  69.0335 C4H5O+ 1 69.0335 0.39
  70.0652 C4H8N+ 1 70.0651 0.44
  72.0808 C4H10N+ 1 72.0808 0.49
  113.0597 C6H9O2+ 1 113.0597 0.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.0386 6857728.5 837
  42.0338 2620032.8 320
  44.0495 2932076.8 358
  56.0495 1535923.6 187
  57.0573 1903552.6 232
  69.0335 5956713.5 727
  70.0652 2918811.8 356
  72.0808 8175509.5 999
  113.0597 995665.6 121
//
