ACCESSION: MSBNK-Athens_Univ-AU279406
RECORD_TITLE: Methacrylamide; LC-ESI-QTOF; MS2; CE: Ramp 14.4-21.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2794

CH$NAME: Methacrylamide
CH$NAME: 2-methylprop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₇NO
CH$EXACT_MASS: 85.05276384
CH$SMILES: CC(=C)C(N)=O
CH$IUPAC: InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)
CH$LINK: CAS 79-39-0
CH$LINK: CHEBI 51759
CH$LINK: PUBCHEM CID:6595
CH$LINK: INCHIKEY FQPSGWSUVKBHSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6346
CH$LINK: COMPTOX DTXSID8029600

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 14.4-21.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.806 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 86.06
MS$FOCUSED_ION: PRECURSOR_M/Z 86.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-9000000000-babd116f5f4f2a42c6e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0645 C3H8N+ 1 58.0651 -10.6
  69.0333 C4H5O+ 1 69.0335 -2.55
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  58.0645 3316 999
  69.0333 568 171
//