ACCESSION: MSBNK-Eawag-EQ01115507
RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [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 11155
CH$NAME: N-N--Methylenebisacrylamide
CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H10N2O2
CH$EXACT_MASS: 154.0742276
CH$SMILES: C=CC(=O)NCNC(=O)C=C
CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)
CH$LINK: CAS 110-26-9
CH$LINK: PUBCHEM CID:8041
CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7750
AC$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 40-179
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 1.734 min
MS$FOCUSED_ION: BASE_PEAK 182.0409
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815
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$SPLASH: splash10-0a4i-9000000000-bf639077d68faa018808
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0131 CH2NO+ 1 44.0131 0.6
  54.0338 C3H4N+ 1 54.0338 0.32
  55.0178 C3H3O+ 1 55.0178 0.11
  72.0444 C3H6NO+ 1 72.0444 -0.1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  44.0131 318048.9 12
  54.0338 261360.8 10
  55.0178 25594520 999
  72.0444 3105223.5 121
//
