ACCESSION: MSBNK-Eawag-EQ00428707
RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; 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 4287
CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide
CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide
CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18N2O
CH$EXACT_MASS: 170.1419132
CH$SMILES: CC(=C)C(=O)NCCCN(C)C
CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)
CH$LINK: CAS 5205-93-6
CH$LINK: CHEBI 189271
CH$LINK: PUBCHEM CID:78882
CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71217
AC$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 40-196
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 1.250 min
MS$FOCUSED_ION: BASE_PEAK 171.1487
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492
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$SPLASH: splash10-014i-9000000000-740fb7aae3303015013f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -1.61
  58.0651 C3H8N+ 1 58.0651 -1.14
  69.0334 C4H5O+ 1 69.0335 -1.6
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  41.0385 28866196 375
  58.0651 8064310.5 105
  69.0334 76708608 999
//
