ACCESSION: MSBNK-Eawag-EQ01062002
RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-074i-5900000000-b92b8121423fa476cf42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0334 C4H5O+ 1 69.0335 -0.94
  72.0808 C4H10N+ 1 72.0808 0.28
  113.0597 C6H9O2+ 1 113.0597 -0.08
  158.1175 C8H16NO2+ 1 158.1176 -0.26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  69.0334 1101386.4 22
  72.0808 48963040 999
  113.0597 41727220 851
  158.1175 35195672 718
//